ChemSpider 2D Image | N'-(6-Chloro-4-phenyl-2-quinazolinyl)-2-methylbenzohydrazide | C22H17ClN4O

N'-(6-Chloro-4-phenyl-2-quinazolinyl)-2-methylbenzohydrazide

  • Molecular FormulaC22H17ClN4O
  • Average mass388.850 Da
  • Monoisotopic mass388.109100 Da
  • ChemSpider ID936433

More details:

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

Benzoic acid, 2-methyl-, 2-(6-chloro-4-phenyl-2-quinazolinyl)hydrazide [ACD/Index Name]
N'-(6-Chlor-4-phenyl-2-chinazolinyl)-2-methylbenzohydrazid [German] [ACD/IUPAC Name]
N'-(6-Chloro-4-phenyl-2-quinazolinyl)-2-methylbenzohydrazide [ACD/IUPAC Name]
N'-(6-Chloro-4-phényl-2-quinazolinyl)-2-méthylbenzohydrazide [French] [ACD/IUPAC Name]
2-Methyl-benzoic acid N'-(6-chloro-4-phenyl-quinazolin-2-yl)-hydrazide
329786-80-3 [RN]
N'-(6-chloro-4-phenylquinazolin-2-yl)-2-methylbenzohydrazide
N`-(6-CHLORO-4-PHENYLQUINAZOLIN-2-YL)-2-METHYLBENZOHYDRAZIDE

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

BAS 00345558 [DBID]
ZINC00821733 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.702
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 714.90
    ACD/KOC (pH 5.5): 2354.47
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3775.20
    ACD/KOC (pH 7.4): 12433.30
    Polar Surface Area: 67 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 291.2±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-014  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  0.2655
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -11.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5628
   Biowin2 (Non-Linear Model)     :   0.1041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0804  (months      )
   Biowin4 (Primary Survey Model) :   3.0577  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6714
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8649
 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):  5.23E-009 Pa (3.92E-011 mm Hg)
  Log Koa (Koawin est  ): 16.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  574 
       Octanol/air (Koa) model:  6.92E+003 
   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 =  18.5346 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.925 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    :  4.98E+005
      Log Koc:  5.697 

 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 = 3.025 (BCF = 1058)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+010  hours   (8.004E+008 days)
    Half-Life from Model Lake : 2.096E+011  hours   (8.732E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00952         13.9         1000       
   Water     6.85            1.44e+003    1000       
   Soil      78.5            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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