ChemSpider 2D Image | N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide | C19H22N2O2

N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide

  • Molecular FormulaC19H22N2O2
  • Average mass310.390 Da
  • Monoisotopic mass310.168121 Da
  • ChemSpider ID639814

More details:

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

3-Methyl-N'-[4-(2-methyl-2-propanyl)benzoyl]benzohydrazid [German] [ACD/IUPAC Name]
3-Methyl-N'-[4-(2-methyl-2-propanyl)benzoyl]benzohydrazide [ACD/IUPAC Name]
3-Méthyl-N'-[4-(2-méthyl-2-propanyl)benzoyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-methyl-, 2-[4-(1,1-dimethylethyl)benzoyl]hydrazide [ACD/Index Name]
N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
301225-84-3 [RN]
4-tert-Butyl-benzoic acid N'-(3-methyl-benzoyl)-hydrazide
4-tert-butyl-N'-(3-methylbenzoyl)benzohydrazide
5617-57-2 [RN]
AC1LE9C9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11668438 [DBID]
BAS 01365740 [DBID]
ZINC00146524 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 532.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 187.0±28.3 °C
    Index of Refraction: 1.566
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.13
    ACD/KOC (pH 5.5): 1257.54
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.04
    ACD/KOC (pH 7.4): 1256.79
    Polar Surface Area: 58 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 281.0±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-011  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  1.088
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -8.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4705
   Biowin2 (Non-Linear Model)     :   0.0728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2263  (months      )
   Biowin4 (Primary Survey Model) :   3.1779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4082
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8721
 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):  5.37E-007 Pa (4.03E-009 mm Hg)
  Log Koa (Koawin est  ): 13.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7327 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8911
      Log Koc:  3.950 

 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 = 2.899 (BCF = 792.7)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.849E+007  hours   (1.604E+006 days)
    Half-Life from Model Lake : 4.199E+008  hours   (1.75E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0308          14.5         1000       
   Water     7.64            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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