ChemSpider 2D Image | 1-Cyclohexylethyl 2-butenoate | C12H20O2

1-Cyclohexylethyl 2-butenoate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4941860
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Buténoate de 1-cyclohexyléthyle [French] [ACD/IUPAC Name]
1-Cyclohexylethyl (2E)-2-butenoate [ACD/IUPAC Name]
1-Cyclohexylethyl 2-butenoate [ACD/IUPAC Name]
1-Cyclohexylethyl-(2E)-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 1-cyclohexylethyl ester [ACD/Index Name]
2-Butenoic acid, 1-cyclohexylethyl ester, (2E)- [ACD/Index Name]
1-CYCLOHEXYLETHYL (2E)-BUT-2-ENOATE
2-BUTENOIC ACID 1-CYCLOHEXYLETHYL ESTER
2-Butenoicacid, 1-cyclohexylethyl ester
2-Butenoicacid,1-cyclohexylethyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 261.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 122.4±5.9 °C
Index of Refraction: 1.470
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 956.69
ACD/KOC (pH 5.5): 4734.08
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 956.69
ACD/KOC (pH 7.4): 4734.08
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 205.2±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0267  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.372
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-004  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.358E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -1.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.042
      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)    :   0.5455
   Biowin6 (MITI Non-Linear Model):   0.5877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0247
 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):  3.48 Pa (0.0261 mm Hg)
  Log Koa (Koawin est  ): 6.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-007 
       Octanol/air (Koa) model:  2.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-005 
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5365 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  37.1965 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.451 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.640E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.307  years  
  Kb Half-Life at pH 7:      33.074  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.625 (BCF = 422)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.754  hours
    Half-Life from Model Lake :        213  hours   (8.874 days)

 Removal In Wastewater Treatment:
    Total removal:              48.39  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    45.13  percent
    Total to Air:                2.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.742           6.44         1000       
   Water     19.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  4.97            3.24e+003    0          
     Persistence Time: 460 hr




                    

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