ChemSpider 2D Image | 4-Amino-5-benzoyl-2-methyl-1-phenyl-1H-pyrrole-3-carbonitrile | C19H15N3O

4-Amino-5-benzoyl-2-methyl-1-phenyl-1H-pyrrole-3-carbonitrile

  • Molecular FormulaC19H15N3O
  • Average mass301.342 Da
  • Monoisotopic mass301.121521 Da
  • ChemSpider ID664350

More details:

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

1H-Pyrrole-3-carbonitrile, 4-amino-5-benzoyl-2-methyl-1-phenyl- [ACD/Index Name]
4-Amino-5-benzoyl-2-methyl-1-phenyl-1H-pyrrol-3-carbonitril [German] [ACD/IUPAC Name]
4-Amino-5-benzoyl-2-methyl-1-phenyl-1H-pyrrole-3-carbonitrile [ACD/IUPAC Name]
4-Amino-5-benzoyl-2-méthyl-1-phényl-1H-pyrrole-3-carbonitrile [French] [ACD/IUPAC Name]
1-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ol
352554-06-4 [RN]
4-amino-5-benzoyl-2-methyl-1-phenylpyrrole-3-carbonitrile
5219-76-1 [RN]
AC1LFTMW
AC1Q4ROK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/36085026 [DBID]
BIM-0006419.P001 [DBID]
CBMicro_006651 [DBID]
ChemDiv2_000592 [DBID]
ZINC00227046 [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: 562.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.8±30.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 90.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.38
    ACD/KOC (pH 5.5): 1479.38
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.38
    ACD/KOC (pH 7.4): 1479.38
    Polar Surface Area: 72 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 253.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.59E-008 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):  6.401
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -14.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9950
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1584  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0290
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7233
 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):  7.45E-006 Pa (5.59E-008 mm Hg)
  Log Koa (Koawin est  ): 18.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  4.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4241 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6361
      Log Koc:  3.803 

 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 = 1.174 (BCF = 14.93)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.269E+013  hours   (9.453E+011 days)
    Half-Life from Model Lake : 2.475E+014  hours   (1.031E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       7.52e-009       6.51         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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