InChI=1/C10H16O/c1-7-5-6-9(8(2)11)10(7,3)4/h5,9H,6H2,1-4H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	19389
Empirical Formula:	C₁₀H₁₆O
Molecular Weight:	152.2334
Nominal Mass:	152 Da
Average Mass:	152.2334 Da
Monoisotopic Mass:	152.120115 Da

Systematic Name:

1-(2,2,3-trimethyl-1-cyclopent-3-enyl)ethanone

SMILES:

O=C(C)C1C(C(=C/C1)\C)(C)C

InChI:

InChI=1/C10H16O/c1-7-5-6-9(8(2)11)10(7,3)4/h5,9H,6H2,1-4H3

InChIKey:

YXGUBJPWGFKWQA-UHFFFAOYAY

Associated Data Sources and Commercial Suppliers

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Names and Synonyms

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

224-815-8 [EINECS/ELINCS]

42370-35-4 [RN]

4501-58-0 [RN]

Campholenal, alpha-

Campholenaldehyde, alpha-

Campholenic aldehyde

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: 2.69 XLogP: 2.00	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.69	ACD/LogD (pH 7.4):	2.69
ACD/BCF (pH 5.5):	64.76	ACD/BCF (pH 7.4):	64.76
ACD/KOC (pH 5.5):	688.86	ACD/KOC (pH 7.4):	688.86
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.453	Molar Refractivity:	45.89 cm³
Molar Volume:	169.6 cm³	Polarizability:	18.19 10^-24cm³
Surface Tension:	26.3 dyne/cm	Density:	0.897 g/cm³
Flash Point:	66.9 °C	Enthalpy of Vaporization:	43.18 kJ/mol
Boiling Point:	195.6 °C at 760 mmHg	Vapour Pressure:	0.415 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.612  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  334.5
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1090 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.665E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4980
   Biowin2 (Non-Linear Model)     :   0.2093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4846
   Biowin6 (MITI Non-Linear Model):   0.3957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3624
 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):  74.8 Pa (0.561 mm Hg)
  Log Koa (Koawin est  ): 4.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-008 
       Octanol/air (Koa) model:  2.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-006 
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2126 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.407 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103
      Log Koc:  2.013 

 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 = 1.415 (BCF = 26.01)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.637  hours
    Half-Life from Model Lake :        165  hours   (6.873 days)

 Removal In Wastewater Treatment:
    Total removal:              11.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.75  percent
    Total to Air:                7.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.165           1.6          1000       
   Water     17.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 737 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 13, 1, 0, 2, 1, 0, 1, 1, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.03
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.00
Other Enzymes	ALR2, aldose reductase;	1ah3	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.41
Kinases	CDK2, cyclindependent kinase 2;	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase;	1h1d	0.00
Other Enzymes	cyclooxygenase-2	1cx2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase;	3dfr	0.00
Kinases	EGFr, epidermal growth factor receptor;	1m17	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.34
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.00
Serine Proteases	FXa, factor Xa;	1f0r	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor;	1m2z	0.10
Other Enzymes	HIVPR, HIV protease;	1hpx	0.01
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.00
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.01
Kinases	HSP90, human heat shock protein 90;	1uy6	0.00
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.01
Other Enzymes	NA, neuraminidase;	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein;	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase;	1efy	0.01
Metalloenzymes	PDE5, phosphodiesterase 5;	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase;		0.00
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.00
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.02
Nuclear Hormone Receptors	PR, progesterone receptor;	1sr7	0.26
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.21
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.00
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	TK, thymidine kinase;	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.00