ChemSpider 2D Image | Tebufenozide | C22H28N2O2


  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID82870

More details:

Featured data source

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

1-(1,1-Dimethylethyl)-2-(4-ethylbenzoyl)hydrazide 3,5-dimethylbenzoate
112410-23-8 [RN]
Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide [ACD/Index Name]
Confirm [Trade name]
N'-(4-Ethylbenzoyl)-3,5-dimethyl-N-(2-methyl-2-propanyl)benzohydrazid [German] [ACD/IUPAC Name]
N'-(4-Ethylbenzoyl)-3,5-dimethyl-N-(2-methyl-2-propanyl)benzohydrazide [ACD/IUPAC Name]
N'-(4-Éthylbenzoyl)-3,5-diméthyl-N-(2-méthyl-2-propanyl)benzohydrazide [French] [ACD/IUPAC Name]
N-tert-Butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazid [German]

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

HSDB 7050 [DBID]
nchembio852-comp32 [DBID]
nchembio852-compR32 [DBID]
nchembio858-comp1 [DBID]
RH 5992 [DBID]
RH-5992 [DBID]
ZINC01092859 [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: 1.562
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 520.96
ACD/KOC (pH 5.5): 3064.01
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 520.79
ACD/KOC (pH 7.4): 3063.04
Polar Surface Area: 49 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 327.9±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) =  4.62
    Log Kow (Exper. database match) =  4.25
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    MP  (exp database):  191 deg C
    VP  (exp database):  2.25E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 9.86E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.405
       log Kow used: 4.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.83 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.638 mg/L
    Wat Sol (Exper. database match) =  0.83
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.26E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (exp database)
  Log Kaw used:  -6.288  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5598
   Biowin2 (Non-Linear Model)     :   0.1204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9836  (months      )
   Biowin4 (Primary Survey Model) :   2.9802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5555
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3498
 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):  0.000131 Pa (9.86E-007 mm Hg)
  Log Koa (Koawin est  ): 10.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.00847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.452 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3930 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.464E+004
      Log Koc:  4.540 

 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 = 2.572 (BCF = 373.7)
       log Kow used: 4.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.724E+004  hours   (3635 days)
    Half-Life from Model Lake : 9.519E+005  hours   (3.966E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.127           7.92         1000       
   Water     11.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  6.1             1.3e+004     0          
     Persistence Time: 2.03e+003 hr


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