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Inherent Properties, Identifiers and References
ChemSpider ID: 19717
Empirical Formula: C12H20O2
Molecular Weight: 196.286
Nominal Mass: 196 Da
Average Mass: 196.286 Da
Monoisotopic Mass: 196.14633 Da
Quick Links: Permalink Similar Isomers
Systematic Name: (1-isopropyl-4-methyl-1-cyclohex-3-enyl) acetate
SMILES: O=C(OC1(C/C=C(\CC1)C)C(C)C)C
InChI: InChI=1/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2​,1-4H3
InChIKey: BFCBRSFYYLSTAA-UHFFFAOYAO
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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

225-395-9 [EINECS/ELINCS]

3-Cyclohe​xen-1-ol,​ 4-methyl​-1-(1-met​hylethyl)​-, acetate

4821-04-9 [RN]

p-Menth-1​-en-4-ol,​ acetate

1-(isopro​pyl)-4-me​thylcyclo​hex-3-en-​1-yl acet​ate

20777-48-4 [RN]

4-Methyl-​1-(1-meth​ylethyl)-​3-cyclohe​xen-1-ol-​acetate

4-TERPINE​NYL ACETA​TE

(Details...) Predicted Properties
LogP: ACD/LogP: 3.80
XLogP: 2.70
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 3.8 ACD/LogD (pH 7.4): 3.8
ACD/BCF (pH 5.5): 455.43 ACD/BCF (pH 7.4): 455.43
ACD/KOC (pH 5.5): 2782.93 ACD/KOC (pH 7.4): 2782.93
#H bond acceptors: 2 #H bond donors: 0
#Freely Rotating Bonds: 3 Polar Surface Area: 26.3 Å2
Index of Refraction: 1.467 Molar Refractivity: 57.08 cm3
Molar Volume: 205.6 cm3 Polarizability: 22.63 10-24cm3
Surface Tension: 30.8 dyne/cm Density: 0.95 g/cm3
Flash Point: 87.9 °C Enthalpy of Vaporization: 47.3 kJ/mol
Boiling Point: 236.3 °C at 760 mmHg Vapour Pressure: 0.0479 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0563  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.035
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-003  atm-m3/mole
   Group Method:   1.02E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -1.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5559
   Biowin6 (MITI Non-Linear Model):   0.6035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2440
 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):  7.15 Pa (0.0536 mm Hg)
  Log Koa (Koawin est  ): 5.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-007 
       Octanol/air (Koa) model:  1.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.36E-005 
       Octanol/air (Koa) model:  1.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5096 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.2
      Log Koc:  2.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.104  years  
  Kb Half-Life at pH 7:      81.039  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.640 (BCF = 436.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.472  hours
    Half-Life from Model Lake :      220.8  hours   (9.2 days)

 Removal In Wastewater Treatment:
    Total removal:              49.25  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    46.26  percent
    Total to Air:                2.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0302          0.519        1000       
   Water     12.4            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  6.45            8.1e+003     0          
     Persistence Time: 1.06e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 19, 0, 0, 1, 0, 2, 1, 0, 2, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
MetalloenzymesACE, angiotensin-converting enzyme;1o860.03
Other EnzymesAChE, acetylcholinesterase;1eve0.00
MetalloenzymesADA, adenosine deaminase;1stw0.00
Other EnzymesALR2, aldose reductase;1ah30.00
Other EnzymesAmpC, AmpC beta-lactamase;1xgj0.00
Nuclear Hormone ReceptorsAR, androgen receptor;1xq20.21
KinasesCDK2, cyclindependent kinase 2;1ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase;1h1d0.00
Other Enzymescyclooxygenase-21cx20.00
Folate EnzymesDHFR, dihydrofolate reductase;3dfr0.00
KinasesEGFr, epidermal growth factor receptor;1m170.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
KinasesFGFr1, fibroblast growth factor receptor kinase;1agw0.00
Serine ProteasesFXa, factor Xa;1f0r0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase;1c2t0.00
Other EnzymesGPB, glycogen phosphorylase â;1a8i0.00
Nuclear Hormone ReceptorsGR, glucocorticoid receptor;1m2z0.10
Other EnzymesHIVPR, HIV protease;1hpx0.01
Other EnzymesHIVRT, HIV reverse transcriptase;1rt10.00
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase;1hw80.32
KinasesHSP90, human heat shock protein 90;1uy60.00
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor;2aa20.01
Other EnzymesNA, neuraminidase;1a4g0.00
KinasesP38 MAP, P38 mitogen activated protein;1kv20.00
Other EnzymesPARP, poly(ADP-ribose) polymerase;1efy0.01
MetalloenzymesPDE5, phosphodiesterase 5;1xp00.01
KinasesPDGFrb, platelet derived growth factor receptor kinase;0.00
Other EnzymesPNP, purine nucleoside phosphorylase;1b8o0.01
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor ç;1fm90.03
Nuclear Hormone ReceptorsPR, progesterone receptor;1sr70.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R;1mvc0.02
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase;1a7a0.00
KinasesSRC, tyrosine kinase SRC;2src0.01
Serine ProteasesThrombin1ba80.01
KinasesTK, thymidine kinase;1kim0.00
Serine ProteasesTrypsin1bju0.00
KinasesVEGFr2, vascular endothelial growth factor receptor;1vr20.00