ChemSpider 2D Image | 1,1'-Bi(cyclohexan)-1'-en-2-yl acetate | C14H22O2

1,1'-Bi(cyclohexan)-1'-en-2-yl acetate

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID2353322

More details:

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

1,1'-Bi(cyclohexan)-1'-en-2-yl acetate [ACD/IUPAC Name]
1,1'-Bi(cyclohexan)-1'-en-2-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 1,1'-bi(cyclohexan)-1'-én-2-yle [French] [ACD/IUPAC Name]
Acetic acid bicyclohexyl-1'-en-2-yl ester
Cyclohexanol, 2-(1-cyclohexen-1-yl)-, acetate [ACD/Index Name]
[(1S,2S)-2-(cyclohexen-1-yl)cyclohexyl] acetate
[2-(cyclohexen-1-yl)cyclohexyl] acetate
300834-30-4 [RN]
AC1MJTXI
AGN-PC-0JWLBJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00293602 [DBID]
TimTec1_008280 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 299.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 127.5±11.8 °C
    Index of Refraction: 1.497
    Molar Refractivity: 64.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1058.63
    ACD/KOC (pH 5.5): 5089.94
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1058.63
    ACD/KOC (pH 7.4): 5089.94
    Polar Surface Area: 26 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 35.6±5.0 dyne/cm
    Molar Volume: 219.8±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0014  (Modified Grain method)
    Subcooled liquid VP: 0.00247 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):  1.111
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.686E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -1.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8159
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8481  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5837
   Biowin6 (MITI Non-Linear Model):   0.5584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0264
 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):  0.329 Pa (0.00247 mm Hg)
  Log Koa (Koawin est  ): 6.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-006 
       Octanol/air (Koa) model:  1.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000329 
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3492 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 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): 0.000529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2796
      Log Koc:  3.446 

 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 = 3.338 (BCF = 2179)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000799 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.614  hours
    Half-Life from Model Lake :      153.5  hours   (6.398 days)

 Removal In Wastewater Treatment:
    Total removal:              85.08  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    81.08  percent
    Total to Air:                3.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0605          0.507        1000       
   Water     12.2            360          1000       
   Soil      64.5            720          1000       
   Sediment  23.2            3.24e+003    0          
     Persistence Time: 536 hr

    Click to predict properties on the Chemicalize site


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