InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3

Ads on ChemSpider

Place Your Ad Here

Please login to be able to add spectra, identifiers, links and publications.

Inherent Properties, Identifiers and References

ChemSpider ID:	6207
Empirical Formula:	C₁₂H₂₀O₂
Molecular Weight:	196.286
Nominal Mass:	196 Da
Average Mass:	196.286 Da
Monoisotopic Mass:	196.14633 Da

Systematic Name:

(1,7,7-trimethylnorbornan-2-yl) acetate

SMILES:

O=C(OC2CC1CCC2(C1(C)C)C)C

InChI:

InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3

InChIKey:

KGEKLUUHTZCSIP-UHFFFAOYAS

Associated Data Sources and Commercial Suppliers

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Boiling Point: 223-224

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 220-224

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 227°

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 226°

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 84(184F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 89(192F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.982

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.990

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.979-0.984

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 0.981-0.985

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4630

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.4650

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.462-1.465

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Refraction Index: 1.462-1.466

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: Colourless to very pale straw coloured liquid; Camphoraceous, piney, balsamic aroma

Visual appearance of the given substance.

Appearance: Colourless liquid, semicrystaline mass to white crystaline solid; Sweet herbaceous, piney aroma

Visual appearance of the given substance.

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

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

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate

20347-65-3 [RN]

227-101-4 [EINECS/ELINCS]

243-750-6 [EINECS/ELINCS]

Acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester

bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate

1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate

1,7,7-Trimethyl-bicyclo(2.2.1)hept-2-yl acetate

1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol acetate

125-12-2 [RN]

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: 3.60 XLogP: 3.50 ALOGPS: 3.50	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.6	ACD/LogD (pH 7.4):	3.6
ACD/BCF (pH 5.5):	321.98	ACD/BCF (pH 7.4):	321.98
ACD/KOC (pH 5.5):	2171.25	ACD/KOC (pH 7.4):	2171.25
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.48	Molar Refractivity:	55.34 cm³
Molar Volume:	194.7 cm³	Polarizability:	21.94 10^-24cm³
Surface Tension:	32.6 dyne/cm	Density:	1 g/cm³
Flash Point:	84.4 °C	Enthalpy of Vaporization:	46 kJ/mol
Boiling Point:	223.5 °C at 760 mmHg	Vapour Pressure:	0.0959 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86
    Log Kow (Exper. database match) =  4.30
       Exper. Ref:  SIMONICH,SL ET AL. (2000)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.107  (Modified Grain method)
    MP  (exp database):  29 deg C
    BP  (exp database):  221 deg C
    VP  (exp database):  2.28E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.25 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):  9.721
       log Kow used: 4.30 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-004  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.843E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (exp database)
  Log Kaw used:  -1.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.7015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6929
   Biowin6 (MITI Non-Linear Model):   0.6528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2600
 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):  33.3 Pa (0.25 mm Hg)
  Log Koa (Koawin est  ): 6.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  2.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-006 
       Mackay model           :  7.2E-006 
       Octanol/air (Koa) model:  2.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7412 E-12 cm3/molecule-sec
      Half-Life =     1.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.3
      Log Koc:  2.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.611 (BCF = 408.3)
       log Kow used: 4.30 (expkow database)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.05  hours
    Half-Life from Model Lake :      227.1  hours   (9.461 days)

 Removal In Wastewater Treatment:
    Total removal:              47.09  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    44.17  percent
    Total to Air:                2.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.838           18.5         1000       
   Water     12.6            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  5.98            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 19, 0, 1, 0, 0, 2, 1, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.05
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.03
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
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	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
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	NA, neuraminidase	1a4g	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
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00

Feedback

Date	Severity	Status	Feedback
4/8/2008 7:18:27 PM	Normal	Fixed	Endo or exo ? Missing stereo bonds. Verdict: All stereo identifiers removed