ChemSpider 2D Image | 4-Amino-5-benzoyl-1-(4-bromophenyl)-2-methyl-1H-pyrrole-3-carbonitrile | C19H14BrN3O

4-Amino-5-benzoyl-1-(4-bromophenyl)-2-methyl-1H-pyrrole-3-carbonitrile

  • Molecular FormulaC19H14BrN3O
  • Average mass380.238 Da
  • Monoisotopic mass379.032013 Da
  • ChemSpider ID1018229

More details:

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

1H-Pyrrole-3-carbonitrile, 4-amino-5-benzoyl-1-(4-bromophenyl)-2-methyl- [ACD/Index Name]
4-Amino-5-benzoyl-1-(4-bromophenyl)-2-methyl-1H-pyrrole-3-carbonitrile [ACD/IUPAC Name]
4-Amino-5-benzoyl-1-(4-bromophényl)-2-méthyl-1H-pyrrole-3-carbonitrile [French] [ACD/IUPAC Name]
4-Amino-5-benzoyl-1-(4-bromphenyl)-2-methyl-1H-pyrrol-3-carbonitril [German] [ACD/IUPAC Name]
360062-21-1 [RN]
4-amino-1-(4-bromophenyl)-2-methyl-5-(phenylcarbonyl)-1H-pyrrole-3-carbonitrile
4-amino-5-benzoyl-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile

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

AH-262/36519028 [DBID]
ZINC00978721 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 593.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.6±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1102.36
    ACD/KOC (pH 5.5): 5239.57
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1102.36
    ACD/KOC (pH 7.4): 5239.57
    Polar Surface Area: 72 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 266.2±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-011  (Modified Grain method)
    Subcooled liquid VP: 9.33E-009 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):  0.3739
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7951 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.969E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -15.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7190
   Biowin2 (Non-Linear Model)     :   0.6437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9302  (months      )
   Biowin4 (Primary Survey Model) :   2.8862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1052
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8461
 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):  1.24E-006 Pa (9.33E-009 mm Hg)
  Log Koa (Koawin est  ): 19.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41 
       Octanol/air (Koa) model:  8.67E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7010 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 1.859 (BCF = 72.32)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.414E+013  hours   (2.672E+012 days)
    Half-Life from Model Lake : 6.997E+014  hours   (2.915E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       1.11e-008       6.81         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement