ChemSpider 2D Image | (2E)-3-Phenyl-2-propen-1-yl 2,2,2-trichloroethanimidate | C11H10Cl3NO

(2E)-3-Phenyl-2-propen-1-yl 2,2,2-trichloroethanimidate

  • Molecular FormulaC11H10Cl3NO
  • Average mass278.562 Da
  • Monoisotopic mass276.982788 Da
  • ChemSpider ID14011873

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phenyl-2-propen-1-yl 2,2,2-trichloroethanimidate [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propen-1-yl-2,2,2-trichlorethanimidat [German] [ACD/IUPAC Name]
2,2,2-Trichloroéthanimidate de (2E)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
Ethanimidic acid, 2,2,2-trichloro-, (2E)-3-phenyl-2-propen-1-yl ester [ACD/Index Name]
(2E)-3-Phenylprop-2-en-1-yl 2,2,2-trichloroethanimidate
51479-71-1 [RN]
59874-81-6 [RN]
ETHANIMIDIC ACID,2,2,2-TRICHLORO-, 3-PHENYL-2-PROPEN-1-YL ESTER

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

Density: 1.3±0.1 g/cm3
Boiling Point: 307.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 140.0±30.7 °C
Index of Refraction: 1.540
Molar Refractivity: 68.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 501.35
ACD/KOC (pH 5.5): 2980.70
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 501.53
ACD/KOC (pH 7.4): 2981.77
Polar Surface Area: 33 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 217.8±7.0 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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000247 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):  1.135
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -5.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2249
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8739  (months      )
   Biowin4 (Primary Survey Model) :   2.9955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0572
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0779
 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):  0.0329 Pa (0.000247 mm Hg)
  Log Koa (Koawin est  ): 10.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-005 
       Octanol/air (Koa) model:  0.00505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00328 
       Mackay model           :  0.00723 
       Octanol/air (Koa) model:  0.288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1672 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.7672 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.169 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00526 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2221
      Log Koc:  3.347 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.049 (BCF = 1120)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+004  hours   (461.7 days)
    Half-Life from Model Lake :  1.21E+005  hours   (5043 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0417          2.09         1000       
   Water     9.48            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  21.7            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

Click to predict properties on the Chemicalize site


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