ChemSpider 2D Image | 3-Bromo-N'-(2,2-dimethylpropanoyl)-4-methylbenzohydrazide | C13H17BrN2O2

3-Bromo-N'-(2,2-dimethylpropanoyl)-4-methylbenzohydrazide

  • Molecular FormulaC13H17BrN2O2
  • Average mass313.190 Da
  • Monoisotopic mass312.047333 Da
  • ChemSpider ID1673830

More details:

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

3-Brom-N'-(2,2-dimethylpropanoyl)-4-methylbenzohydrazid [German] [ACD/IUPAC Name]
3-Bromo-N'-(2,2-dimethylpropanoyl)-4-methylbenzohydrazide [ACD/IUPAC Name]
3-Bromo-N'-(2,2-diméthylpropanoyl)-4-méthylbenzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-methyl-, 2-(2,2-dimethyl-1-oxopropyl)hydrazide [ACD/Index Name]
3-Bromo-4-methyl-benzoic acid N'-(2,2-dimethyl-propionyl)-hydrazide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD05127755
N-[(3-bromo-4-methylphenyl)carbonylamino]-2,2-dimethylpropanamide

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

ZINC02884914 [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: 497.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.4±28.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.51
    ACD/KOC (pH 5.5): 671.62
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.45
    ACD/KOC (pH 7.4): 670.99
    Polar Surface Area: 58 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 234.3±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.12E-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):  22.39
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8378.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -8.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3588
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   3.0204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2909
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3949
 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):  1.22E-005 Pa (9.12E-008 mm Hg)
  Log Koa (Koawin est  ): 11.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0572 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  954.8
      Log Koc:  2.980 

 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 = 1.700 (BCF = 50.1)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.119E+007  hours   (8.829E+005 days)
    Half-Life from Model Lake : 2.312E+008  hours   (9.631E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00338         18.3         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.342           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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