ChemSpider 2D Image | MFCD00486617 | C20H15BrN4O

MFCD00486617

  • Molecular FormulaC20H15BrN4O
  • Average mass407.263 Da
  • Monoisotopic mass406.042908 Da
  • ChemSpider ID2081475

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

6-Amino-4-(4-bromophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(4-bromophényl)-3-méthyl-1-phényl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-4-(4-bromphenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
MFCD00486617
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(4-bromophenyl)-1,4-dihydro-3-methyl-1-phenyl- [ACD/Index Name]
6-amino-4-(4-bromophenyl)-3-methyl-1-phenyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-(4-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-(4-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
6-AMINO-4-(4-BR-PH)-3-ME-1-PH-1,4-DIHYDRO-PYRANO(2,3-C)PYRAZOLE-5-CARBONITRILE
82805-69-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0258/0011690 [DBID]
BAS 00641242 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 588.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.7±30.1 °C
    Index of Refraction: 1.706
    Molar Refractivity: 104.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1319.04
    ACD/KOC (pH 5.5): 5955.32
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1320.88
    ACD/KOC (pH 7.4): 5963.62
    Polar Surface Area: 77 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 267.7±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  8.61
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.812 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.962E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2735
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9194  (months      )
   Biowin4 (Primary Survey Model) :   3.0297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0731
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0976
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 17.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  3.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5004 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.355E+004
      Log Koc:  4.867 

 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 = 2.229 (BCF = 169.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+012  hours   (4.78E+010 days)
    Half-Life from Model Lake : 1.251E+013  hours   (5.214E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       2.74e-006       3.33         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.6             1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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