InChI=1/C13H20O2/c1-5-6-15-13(14)12-8-9(2)7-10(3)11(12)4/h5,7,10-12H,1,6,8H2,2-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	209371
Empirical Formula:	C₁₃H₂₀O₂
Molecular Weight:	208.2967
Nominal Mass:	208 Da
Average Mass:	208.2967 Da
Monoisotopic Mass:	208.14633 Da

Systematic Name:

prop-2-en-1-yl 3,5,6-trimethylcyclohex-3-ene-1-carboxylate

SMILES:

O=C(OC\C=C)C1CC(=C/C(C)C1C)\C Copy

InChI:

InChI=1/C13H20O2/c1-5-6-15-13(14)12-8-9(2)7-10(3)11(12)4/h5,7,10-12H,1,6,8H2,2-4H3 Copy

InChIKey:

FRKAESKGYSBYQG-UHFFFAOYAS

Std. InChI:

InChI=1S/C13H20O2/c1-5-6-15-13(14)12-8-9(2)7-10(3)11(12)4/h5,7,10-12H,1,6,8H2,2-4H3 Copy

Std. InChIKey:

FRKAESKGYSBYQG-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	4.27	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.461	Molar Refractivity:	61.33 cm³
Molar Volume:	223.4 cm³	Polarizability:	24.31 10^-24cm³
Surface Tension:	27.9 dyne/cm	Density:	0.932 g/cm³
Flash Point:	106.7 °C	Enthalpy of Vaporization:	50.44 kJ/mol
Boiling Point:	266.4 °C at 760 mmHg	Vapour Pressure:	0.00867 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Modified Grain method)
    Subcooled liquid VP: 0.0142 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.188
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.835E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -1.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8791  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5686
   Biowin6 (MITI Non-Linear Model):   0.3563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4995
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.89 Pa (0.0142 mm Hg)
  Log Koa (Koawin est  ): 6.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  2.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-005 
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  2.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.5449 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.047 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1168
      Log Koc:  3.067 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.322E-005  L/mol-sec
  Kb Half-Life at pH 8:     235.609  years  
  Kb Half-Life at pH 7:    2356.091  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.885 (BCF = 767.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00102 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.301  hours
    Half-Life from Model Lake :      146.1  hours   (6.088 days)

 Removal In Wastewater Treatment:
    Total removal:              70.50  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    58.97  percent
    Total to Air:               11.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.072           0.48         1000       
   Water     14.9            360          1000       
   Soil      76.9            720          1000       
   Sediment  8.13            3.24e+003    0          
     Persistence Time: 446 hr

SimBioSys LASSO