ChemSpider 2D Image | MFCD01072683 | C20H18ClN3O2

MFCD01072683

  • Molecular FormulaC20H18ClN3O2
  • Average mass367.829 Da
  • Monoisotopic mass367.108765 Da
  • ChemSpider ID940527

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acrylamide [ACD/IUPAC Name]
(2E)-3-(2-Chlorophényl)-N-(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(2-Chlorphenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(2-chlorophenyl)-N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, (2E)- [ACD/Index Name]
MFCD01072683
(2E)-3-(2-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)prop-2-enamide
(2E)-N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-3-(2-chlorophenyl)prop-2-enamide
(E)-3-(2-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
124525-43-5 [RN]
3-(2-CL-PH)-N-(1,5-DIMETHYL-3-OXO-2-PH-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-ACRYLAMIDE

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

BAS 00472628 [DBID]
ZINC00829043 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.670
    Molar Refractivity: 102.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.57
    ACD/KOC (pH 5.5): 323.88
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.56
    ACD/KOC (pH 7.4): 323.82
    Polar Surface Area: 53 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 273.8±5.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-012  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  35.52
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7282
   Biowin2 (Non-Linear Model)     :   0.5647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1475  (months      )
   Biowin4 (Primary Survey Model) :   3.3620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1622
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0809
 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):  4.64E-008 Pa (3.48E-010 mm Hg)
  Log Koa (Koawin est  ): 13.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  64.7 
       Octanol/air (Koa) model:  7.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2069 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  56.8669 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.368 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.257 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.187500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.093E+004
      Log Koc:  4.490 

 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 = 1.224 (BCF = 16.73)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.369E+009  hours   (1.821E+008 days)
    Half-Life from Model Lake : 4.766E+010  hours   (1.986E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00587         3.44         1000       
   Water     15              1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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