InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m1/s1

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Inherent Properties, Identifiers and References

ChemSpider ID:	9655
Empirical Formula:	C₁₀H₁₆O
Molecular Weight:	152.2334
Nominal Mass:	152 Da
Average Mass:	152.2334 Da
Monoisotopic Mass:	152.120115 Da

Systematic Name:

(1S)-1,7,7-trimethylnorbornan-2-one

SMILES:

O=C1CC2CC[C@@]1(C)C2(C)C

InChI:

InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m1/s1

InChIKey:

DSSYKIVIOFKYAU-OMNKOJBGBK

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 178 - 180 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

miscellaneous

Appearance: white crystals

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong reducing agents, strong oxidizing agents,chlorinated solvents. Protect from direct sunlight.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: IVN-MUS LD50 320 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1S)-

(-)-Alcanfor

(-)-Bornan-2-one

(1s)-(-)-camphor

1,7,7-trimethyl-bicyclo(2,2,1)heptan-2-one

207-354-7 [EINECS/ELINCS]

464-48-2 [RN]

Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1S,4S)-

Camphor, (1S,4S)-(-)-

CAMPHOR, L-, (-)-

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 2.13 XLogP: 2.10	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.13	ACD/LogD (pH 7.4):	2.13
ACD/BCF (pH 5.5):	24.39	ACD/BCF (pH 7.4):	24.39
ACD/KOC (pH 5.5):	342.47	ACD/KOC (pH 7.4):	342.47
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.485	Molar Refractivity:	44.39 cm³
Molar Volume:	154.8 cm³	Polarizability:	17.59 10^-24cm³
Surface Tension:	31.5 dyne/cm	Density:	0.982 g/cm³
Flash Point:	64.4 °C	Enthalpy of Vaporization:	44.37 kJ/mol
Boiling Point:	207.4 °C at 760 mmHg	Vapour Pressure:	0.225 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.04
    Log Kow (Exper. database match) =  2.38
       Exper. Ref:  Daylight (1999)
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  176 deg C
    BP  (exp database):  204 deg C
    VP  (exp database):  7.20E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 2.24 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  339.1
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.1 mg/L
    Wat Sol (Exper. database match) =  1600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.10E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -2.480  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3140
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7836
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  299 Pa (2.24 mm Hg)
  Log Koa (Koawin est  ): 5.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  4.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-007 
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  3.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8767 E-12 cm3/molecule-sec
      Half-Life =     1.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106
      Log Koc:  2.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      10.18  hours
    Half-Life from Model Lake :      214.5  hours   (8.937 days)

 Removal In Wastewater Treatment:
    Total removal:               7.85  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                3.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            26           1000       
   Water     18.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 843 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.04
    Log Kow (Exper. database match) =  2.38
       Exper. Ref:  Daylight (1999)
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  176 deg C
    BP  (exp database):  204 deg C
    VP  (exp database):  7.20E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 2.24 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  339.1
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.1 mg/L
    Wat Sol (Exper. database match) =  1600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.10E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -2.480  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3140
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7836
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  299 Pa (2.24 mm Hg)
  Log Koa (Koawin est  ): 5.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  4.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-007 
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  3.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8767 E-12 cm3/molecule-sec
      Half-Life =     1.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106
      Log Koc:  2.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      10.18  hours
    Half-Life from Model Lake :      214.5  hours   (8.937 days)

 Removal In Wastewater Treatment:
    Total removal:               7.85  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                3.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            26           1000       
   Water     18.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 843 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.04
    Log Kow (Exper. database match) =  2.38
       Exper. Ref:  Daylight (1999)
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  176 deg C
    BP  (exp database):  204 deg C
    VP  (exp database):  7.20E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 2.24 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  339.1
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.1 mg/L
    Wat Sol (Exper. database match) =  1600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.10E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -2.480  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3140
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7836
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  299 Pa (2.24 mm Hg)
  Log Koa (Koawin est  ): 5.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  4.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-007 
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  3.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8767 E-12 cm3/molecule-sec
      Half-Life =     1.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106
      Log Koc:  2.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      10.18  hours
    Half-Life from Model Lake :      214.5  hours   (8.937 days)

 Removal In Wastewater Treatment:
    Total removal:               7.85  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                3.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            26           1000       
   Water     18.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 843 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 16, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.88
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.40
Metalloenzymes	ADA, adenosine deaminase	1stw	0.24
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.14
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00