ChemSpider 2D Image | MFCD06203230 | C9H7ClO2

MFCD06203230

  • Molecular FormulaC9H7ClO2
  • Average mass182.604 Da
  • Monoisotopic mass182.013458 Da
  • ChemSpider ID4524505
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Chlor-3-phenylacrylsäure [German] [ACD/IUPAC Name]
(2E)-2-Chloro-3-phenyl-2-propenoic acid
(2E)-2-Chloro-3-phenylacrylic acid [ACD/IUPAC Name]
(E)-α-chlorocinnamic acid
2-Propenoic acid, 2-chloro-3-phenyl-, (2E)- [ACD/Index Name]
Acide (2E)-2-chloro-3-phénylacrylique [French] [ACD/IUPAC Name]
E-2-chloro-3-phenyl-2-propenoic acid
MFCD06203230
2-Propenoic acid, 2-chloro-3-phenyl-, (Z)-
705-55-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 298.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 134.5±21.8 °C
Index of Refraction: 1.629
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 136.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00041  (Modified Grain method)
    Subcooled liquid VP: 0.00143 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):  859.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -6.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7500
   Biowin2 (Non-Linear Model)     :   0.7321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8741  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3984
   Biowin6 (MITI Non-Linear Model):   0.1650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6757
 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):  0.191 Pa (0.00143 mm Hg)
  Log Koa (Koawin est  ): 8.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  0.000234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000568 
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.0184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7403 E-12 cm3/molecule-sec
      Half-Life =     1.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.84
      Log Koc:  1.902 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.507E+004  hours   (3545 days)
    Half-Life from Model Lake : 9.282E+005  hours   (3.868E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.152           22.2         1000       
   Water     19.1            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.146           3.24e+003    0          
     Persistence Time: 716 hr




                    

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