ChemSpider 2D Image | sec-Butyl-6-methylcyclohex-3-en-1-carboxylat | C12H20O2

sec-Butyl-6-methylcyclohex-3-en-1-carboxylat

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID144625

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2425-20-9 [RN]
3-Cyclohexene-1-carboxylic acid, 6-methyl-, 1-methylpropyl ester [ACD/Index Name]
3-Cyclohexene-1-carboxylic acid, 6-methyl-, 1-methylpropyl ester (VAN)
6-Méthyl-3-cyclohexène-1-carboxylate de sec-butyle [French] [ACD/IUPAC Name]
6-Methyl-3-cyclohexene-1-carboxylic acid 1-methylpropyl ester
sec-Butyl 6-methyl-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
sec-Butyl 6-methylcyclohex-3-ene-1-carboxylate
sec-Butyl-6-methyl-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
sec-Butyl-6-methylcyclohex-3-en-1-carboxylat
1-ACETYL-2-[(ACETYLOXY)METHYL]-5-(6-AMINO-9H-PURIN-9-YL)PYRROLIDINE-3,4-DIYL DIACETATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 244.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 92.8±9.0 °C
Index of Refraction: 1.460
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.60
ACD/KOC (pH 5.5): 1645.63
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.60
ACD/KOC (pH 7.4): 1645.63
Polar Surface Area: 26 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 207.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0414  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.83
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-004  atm-m3/mole
   Group Method:   2.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.873E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -1.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5486
   Biowin6 (MITI Non-Linear Model):   0.4911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3212
 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):  5.31 Pa (0.0398 mm Hg)
  Log Koa (Koawin est  ): 5.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.52E-005 
       Octanol/air (Koa) model:  9.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0111 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 3.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  706.2
      Log Koc:  2.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-005  L/mol-sec
  Kb Half-Life at pH 8:    1303.443  years  
  Kb Half-Life at pH 7: 1.303E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.569 (BCF = 370.4)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.935  hours
    Half-Life from Model Lake :      171.3  hours   (7.138 days)

 Removal In Wastewater Treatment:
    Total removal:              46.88  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    40.79  percent
    Total to Air:                5.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            1.01         1000       
   Water     18.1            360          1000       
   Soil      77.8            720          1000       
   Sediment  3.98            3.24e+003    0          
     Persistence Time: 442 hr

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