ChemSpider 2D Image | N'-[4-(4-Benzylphenyl)-1,3-thiazol-2-yl]benzohydrazide | C23H19N3OS

N'-[4-(4-Benzylphenyl)-1,3-thiazol-2-yl]benzohydrazide

  • Molecular FormulaC23H19N3OS
  • Average mass385.482 Da
  • Monoisotopic mass385.124878 Da
  • ChemSpider ID957179

More details:

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

Benzoic acid, 2-[4-[4-(phenylmethyl)phenyl]-2-thiazolyl]hydrazide [ACD/Index Name]
N'-[4-(4-Benzylphenyl)-1,3-thiazol-2-yl]benzohydrazid [German] [ACD/IUPAC Name]
N'-[4-(4-Benzylphenyl)-1,3-thiazol-2-yl]benzohydrazide [ACD/IUPAC Name]
N'-[4-(4-Benzylphényl)-1,3-thiazol-2-yl]benzohydrazide [French] [ACD/IUPAC Name]
333435-47-5 [RN]
AC1LM71N
AGN-PC-0K0UUI
AKOS000512457
Benzoic acid N'-[4-(4-benzyl-phenyl)-thiazol-2-yl]-hydrazide
MCULE-3865797884
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/14006112 [DBID]
BAS 01513594 [DBID]
ZINC00862853 [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: 1.678
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3652.27
    ACD/KOC (pH 5.5): 12319.44
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3683.94
    ACD/KOC (pH 7.4): 12426.24
    Polar Surface Area: 82 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 304.5±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  0.02013
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.452E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -14.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8749
   Biowin2 (Non-Linear Model)     :   0.8468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7401
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2808
 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):  7.13E-009 Pa (5.35E-011 mm Hg)
  Log Koa (Koawin est  ): 21.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  421 
       Octanol/air (Koa) model:  3.58E+008 
   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 =  21.1680 E-12 cm3/molecule-sec
      Half-Life =     0.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.063 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    :  9.36E+005
      Log Koc:  5.971 

 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 = 4.053 (BCF = 1.131e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.635E+013  hours   (1.931E+012 days)
    Half-Life from Model Lake : 5.057E+014  hours   (2.107E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       2.84e-006       12.1         1000       
   Water     2.79            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  51              8.1e+003     0          
     Persistence Time: 3.56e+003 hr

    Click to predict properties on the Chemicalize site


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