ChemSpider 2D Image | (2Z)-2-Chloro-N-(3,4-dimethylphenyl)-3-phenylacrylamide | C17H16ClNO

(2Z)-2-Chloro-N-(3,4-dimethylphenyl)-3-phenylacrylamide

  • Molecular FormulaC17H16ClNO
  • Average mass285.768 Da
  • Monoisotopic mass285.092041 Da
  • ChemSpider ID598616

  • Double-bond stereo - Double-bond stereo

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

(2Z)-2-Chlor-N-(3,4-dimethylphenyl)-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2Z)-2-Chloro-N-(3,4-dimethylphenyl)-3-phenylacrylamide [ACD/IUPAC Name]
(2Z)-2-Chloro-N-(3,4-diméthylphényl)-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-chloro-N-(3,4-dimethylphenyl)-3-phenyl-, (2Z)- [ACD/Index Name]
(2Z)-2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
(2Z)-N-(3,4-dimethylphenyl)-2-chloro-3-phenylprop-2-enamide
(Z)-2-chloro-N-(3,4-dimethylphenyl)-3-phenyl-2-propenamide
(Z)-2-chloro-N-(3,4-dimethylphenyl)-3-phenyl-acrylamide
(Z)-2-chloro-N-(3,4-dimethylphenyl)-3-phenylprop-2-enamide
1164547-96-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000573923 [DBID]
SMR000195510 [DBID]
ZINC00054708 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.1±28.7 °C
    Index of Refraction: 1.649
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1710.68
    ACD/KOC (pH 5.5): 7176.20
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1710.73
    ACD/KOC (pH 7.4): 7176.43
    Polar Surface Area: 29 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 235.1±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-008  (Modified Grain method)
    Subcooled liquid VP: 7.45E-007 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):  1.524
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9477
   Biowin2 (Non-Linear Model)     :   0.9395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2126  (months      )
   Biowin4 (Primary Survey Model) :   3.4081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1445
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1088
 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):  9.93E-005 Pa (7.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  2.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0072 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 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): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+004
      Log Koc:  4.118 

 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 = 2.896 (BCF = 787.6)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.732E+006  hours   (3.222E+005 days)
    Half-Life from Model Lake : 8.435E+007  hours   (3.515E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00129         1.74         1000       
   Water     7.37            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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