ChemSpider 2D Image | (2Z)-N-(4-Chloro-2-methylphenyl)-2-cyano-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]acrylamide | C22H22ClN3O

(2Z)-N-(4-Chloro-2-methylphenyl)-2-cyano-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]acrylamide

  • Molecular FormulaC22H22ClN3O
  • Average mass379.883 Da
  • Monoisotopic mass379.145142 Da
  • ChemSpider ID5655315

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-(4-Chlor-2-methylphenyl)-2-cyan-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2Z)-N-(4-Chloro-2-methylphenyl)-2-cyano-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]acrylamide [ACD/IUPAC Name]
(2Z)-N-(4-Chloro-2-méthylphényl)-2-cyano-3-[3-méthyl-4-(1-pyrrolidinyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2Z)-N-(4-Chloro-2-methylphenyl)-2-cyano-3-[3-methyl-4-(pyrrolidin-1-yl)phenyl]acrylamide
2-Propenamide, N-(4-chloro-2-methylphenyl)-2-cyano-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]-, (2Z)- [ACD/Index Name]
(2Z)-N-(4-chloro-2-methylphenyl)-2-cyano-3-[3-methyl-4-(pyrrolidin-1-yl)phenyl]prop-2-enamide
(Z)-N-(4-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
766524-97-4 [RN]
N-(4-Chloro-2-methyl-phenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-yl-phenyl)-acrylamide
N-(4-chloro-2-methylphenyl)-2-cyano-3-[3-methyl-4-(1-pyrrolidinyl)phenyl]acrylamide [ACD/IUPAC Name]

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

ZINC04705388 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.1±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 110.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4553.85
    ACD/KOC (pH 5.5): 14361.88
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4662.70
    ACD/KOC (pH 7.4): 14705.17
    Polar Surface Area: 56 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 300.1±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 4.55E-010 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):  0.03551
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51135 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -12.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8055
   Biowin2 (Non-Linear Model)     :   0.8659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0811
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0786
 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):  6.07E-008 Pa (4.55E-010 mm Hg)
  Log Koa (Koawin est  ): 18.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.5 
       Octanol/air (Koa) model:  6.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7946 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.178E+004
      Log Koc:  4.963 

 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 = 3.623 (BCF = 4198)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.152E+011  hours   (1.313E+010 days)
    Half-Life from Model Lake : 3.439E+012  hours   (1.433E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       1.37e-005       1.25         1000       
   Water     1.77            4.32e+003    1000       
   Soil      68.2            8.64e+003    1000       
   Sediment  30              3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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