ChemSpider 2D Image | Ethyl cyclohexylideneacetate | C10H16O2

Ethyl cyclohexylideneacetate

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID66414

More details:

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

1552-92-7 [RN]
1903-23-7 [RN]
Acetic acid, 2-cyclohexylidene-, ethyl ester [ACD/Index Name]
Acetic acid, cyclohexylidene-, ethyl ester
Cyclohexylidèneacétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-cyclohexylidenacetate
Ethyl 2-cyclohexylideneacetate
Ethyl cyclohexylideneacetate [ACD/IUPAC Name]
Ethyl-cyclohexylidenacetat [German] [ACD/IUPAC Name]
216-297-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC18981 [DBID]
ZINC01562245 [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: 235.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 112.9±9.9 °C
Index of Refraction: 1.532
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.84
ACD/KOC (pH 5.5): 1350.39
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.84
ACD/KOC (pH 7.4): 1350.39
Polar Surface Area: 26 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 160.2±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0903  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.47
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  644.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-004  atm-m3/mole
   Group Method:   4.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.361E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -1.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7100
   Biowin6 (MITI Non-Linear Model):   0.8551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2808
 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):  11.3 Pa (0.0848 mm Hg)
  Log Koa (Koawin est  ): 5.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  6.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.58E-006 
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  5.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6135 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.324 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.025 (BCF = 106)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.19  hours
    Half-Life from Model Lake :      318.1  hours   (13.26 days)

 Removal In Wastewater Treatment:
    Total removal:              15.78  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.64  percent
    Total to Air:                1.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.276           2.39         1000       
   Water     22.6            360          1000       
   Soil      76              720          1000       
   Sediment  1.09            3.24e+003    0          
     Persistence Time: 449 hr

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