ChemSpider 2D Image | N-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-2-chlorobenzamide | C25H24ClN3O


  • Molecular FormulaC25H24ClN3O
  • Average mass417.931 Da
  • Monoisotopic mass417.160797 Da
  • ChemSpider ID1225939

More details:

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

Benzamide, 2-chloro-N-[[4',5'-dimethyl-1'-(phenylmethyl)[1,2'-bi-1H-pyrrol]-3'-yl]methyl]- [ACD/Index Name]
N-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-2-chlorbenzamid [German] [ACD/IUPAC Name]
N-[(1'-Benzyl-4',5'-dimethyl-1'H-1,2'-bipyrrol-3'-yl)methyl]-2-chlorobenzamide [ACD/IUPAC Name]
N-[(1'-Benzyl-4',5'-diméthyl-1'H-1,2'-bipyrrol-3'-yl)méthyl]-2-chlorobenzamide [French] [ACD/IUPAC Name]
478077-13-3 [RN]
MFCD02102756 [MDL number]

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

ZINC01398800 [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: 639.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±3.0 kJ/mol
    Flash Point: 340.5±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 123.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3261.16
    ACD/KOC (pH 5.5): 11388.49
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3261.15
    ACD/KOC (pH 7.4): 11388.46
    Polar Surface Area: 39 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 351.9±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) =  6.44
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  600.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  259.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.98E-013  (Modified Grain method)
        Subcooled liquid VP: 7.23E-011 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):  0.007471
           log Kow used: 6.44 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0082056 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.29E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.457E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.44  (KowWin est)
      Log Kaw used:  -15.590  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.030
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8137
       Biowin2 (Non-Linear Model)     :   0.6689
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8871  (months      )
       Biowin4 (Primary Survey Model) :   3.1527  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3201
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9147
     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):  9.64E-009 Pa (7.23E-011 mm Hg)
      Log Koa (Koawin est  ): 22.030
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  311 
           Octanol/air (Koa) model:  2.63E+009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 210.5354 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.610 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  1.097E+007
          Log Koc:  7.040 
     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 = 4.260 (BCF = 1.82e+004)
           log Kow used: 6.44 (estimated)
     Volatilization from Water:
        Henry LC:  6.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.903E+014  hours   (7.929E+012 days)
        Half-Life from Model Lake : 2.076E+015  hours   (8.65E+013 days)
     Removal In Wastewater Treatment:
        Total removal:              93.35  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.57  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       3.23e-007       1.22         1000       
       Water     1.65            1.44e+003    1000       
       Soil      45.4            2.88e+003    1000       
       Sediment  52.9            1.3e+004     0          
         Persistence Time: 5.79e+003 hr

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