ChemSpider 2D Image | N'-(6-Bromo-4-phenyl-2-quinazolinyl)-4-biphenylcarbohydrazide | C27H19BrN4O

N'-(6-Bromo-4-phenyl-2-quinazolinyl)-4-biphenylcarbohydrazide

  • Molecular FormulaC27H19BrN4O
  • Average mass495.370 Da
  • Monoisotopic mass494.074219 Da
  • ChemSpider ID4168362

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 2-(6-bromo-4-phenyl-2-quinazolinyl)hydrazide [ACD/Index Name]
N'-(6-Brom-4-phenyl-2-chinazolinyl)-4-biphenylcarbohydrazid [German] [ACD/IUPAC Name]
N'-(6-Bromo-4-phenyl-2-quinazolinyl)-4-biphenylcarbohydrazide [ACD/IUPAC Name]
N'-(6-Bromo-4-phényl-2-quinazolinyl)-4-biphénylcarbohydrazide [French] [ACD/IUPAC Name]
310414-44-9 [RN]
n-(6-bromo-4-phenylquinazolin-2-yl)-[1,1-biphenyl]-4-carbohydrazide
N'-(6-bromo-4-phenylquinazolin-2-yl)-[1,1'-biphenyl]-4-carbohydrazide
N'-(6-bromo-4-phenylquinazolin-2-yl)-4-phenylbenzohydrazide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.715
    Molar Refractivity: 135.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 2871.05
    ACD/KOC (pH 5.5): 6353.83
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15253.40
    ACD/KOC (pH 7.4): 33756.84
    Polar Surface Area: 67 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 344.4±3.0 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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-017  (Modified Grain method)
    Subcooled liquid VP: 9.5E-014 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):  0.0007535
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -13.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6575
   Biowin2 (Non-Linear Model)     :   0.1086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0125  (months      )
   Biowin4 (Primary Survey Model) :   2.9893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8281
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3499
 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):  1.27E-011 Pa (9.5E-014 mm Hg)
  Log Koa (Koawin est  ): 20.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+005 
       Octanol/air (Koa) model:  2.86E+007 
   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 =  19.9280 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.138E+007
      Log Koc:  7.056 

 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 = 4.763 (BCF = 5.791e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.792E+011  hours   (2.413E+010 days)
    Half-Life from Model Lake : 6.318E+012  hours   (2.633E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0434          12.9         1000       
   Water     1.39            1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 5.42e+003 hr

    Click to predict properties on the Chemicalize site


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