ChemSpider 2D Image | 2-sec-Butyl-1-vinylcyclohexyl acetate | C14H24O2

2-sec-Butyl-1-vinylcyclohexyl acetate

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID142478

More details:






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

1-Vinyl-2-(1-methylpropyl)cyclohexyl acetate
253-377-0 [EINECS]
2-sec-Butyl-1-vinylcyclohexyl acetate [ACD/IUPAC Name]
2-sec-Butyl-1-vinylcyclohexyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-sec-butyl-1-vinylcyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 1-ethenyl-2-(1-methylpropyl)-, acetate [ACD/Index Name]
1-ETHENYL-2-(SEC-BUTYL)CYCLOHEXYL ACETATE
2-(1-methylpropyl)-1-vinylcyclohexyl acetate
37172-02-4 [RN]
DIHYDROAMBRATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 268.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 107.9±9.0 °C
Index of Refraction: 1.463
Molar Refractivity: 66.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1658.55
ACD/KOC (pH 5.5): 7019.06
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1658.55
ACD/KOC (pH 7.4): 7019.06
Polar Surface Area: 26 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 30.8±5.0 dyne/cm
Molar Volume: 241.1±5.0 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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    Subcooled liquid VP: 0.0129 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):  1.034
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -1.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6310
   Biowin2 (Non-Linear Model)     :   0.8984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5660
   Biowin6 (MITI Non-Linear Model):   0.5460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3660
 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):  1.72 Pa (0.0129 mm Hg)
  Log Koa (Koawin est  ): 6.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-006 
       Octanol/air (Koa) model:  8.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-005 
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  6.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0228 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.207 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2143
      Log Koc:  3.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.357 (BCF = 2273)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.0013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.203  hours
    Half-Life from Model Lake :      149.6  hours   (6.234 days)

 Removal In Wastewater Treatment:
    Total removal:              86.12  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    80.73  percent
    Total to Air:                4.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.313           6.16         1000       
   Water     6.42            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  26              8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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