ChemSpider 2D Image | N'-Benzoyl-N-tert-butylbenzohydrazide | C18H20N2O2

N'-Benzoyl-N-tert-butylbenzohydrazide

  • Molecular FormulaC18H20N2O2
  • Average mass296.364 Da
  • Monoisotopic mass296.152466 Da
  • ChemSpider ID77850

More details:






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

112225-87-3 [RN]
Benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide [ACD/Index Name]
N'-Benzoyl-N-(2-methyl-2-propanyl)benzohydrazid [German] [ACD/IUPAC Name]
N'-Benzoyl-N-(2-methyl-2-propanyl)benzohydrazide [ACD/IUPAC Name]
N'-Benzoyl-N-(2-méthyl-2-propanyl)benzohydrazide [French] [ACD/IUPAC Name]
N'-benzoyl-N-(tert-butyl)benzohydrazide
N'-Benzoyl-N-tert-butylbenzohydrazide
[112225-87-3]
1,2-DIBENZOYL-1-(T-BUTYL)HYDRAZINE
1,2-DIBENZOYL-1-(TERT-BUTYL)HYDRAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000327768 [DBID]
RH 5849 [DBID]
SMR000180743 [DBID]
ZINC00006382 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.46
ACD/KOC (pH 5.5): 567.99
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.44
ACD/KOC (pH 7.4): 567.84
Polar Surface Area: 49 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 262.5±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) =  2.49
    Log Kow (Exper. database match) =  2.45
       Exper. Ref:  Oikawa,N et al. (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-009  (Modified Grain method)
    MP  (exp database):  178.5 deg C
    Subcooled liquid VP: 8.44E-008 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):  104.2
       log Kow used: 2.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.009E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (exp database)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6787
   Biowin2 (Non-Linear Model)     :   0.6627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3915
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  1.13E-005 Pa (8.44E-008 mm Hg)
  Log Koa (Koawin est  ): 11.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.0351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5568 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4220
      Log Koc:  3.625 

 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 = 1.187 (BCF = 15.36)
       log Kow used: 2.45 (expkow database)

 Volatilization from Water:
    Henry LC:  4.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.087E+007  hours   (8.695E+005 days)
    Half-Life from Model Lake : 2.277E+008  hours   (9.486E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.00328         10.5         1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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