ChemSpider 2D Image | N-(1-Hydrazino-3-methyl-1-oxo-2-butanyl)-3-nitrobenzamide | C12H16N4O4

N-(1-Hydrazino-3-methyl-1-oxo-2-butanyl)-3-nitrobenzamide

  • Molecular FormulaC12H16N4O4
  • Average mass280.280 Da
  • Monoisotopic mass280.117157 Da
  • ChemSpider ID2913790

More details:

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

N-(1-Hydrazino-3-methyl-1-oxo-2-butanyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(1-Hydrazino-3-methyl-1-oxo-2-butanyl)-3-nitrobenzamide [ACD/IUPAC Name]
N-(1-Hydrazino-3-méthyl-1-oxo-2-butanyl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-(1-Hydrazino-3-methyl-1-oxobutan-2-yl)-3-nitrobenzamide (non-preferred name)
N-(1-Hydrazinocarbonyl-2-methyl-propyl)-3-nitro-benzamide
N-(1-hydrazinyl-3-methyl-1-oxobutan-2-yl)-3-nitrobenzamide (non-preferred name)
N-[1-(HYDRAZINECARBONYL)-2-METHYLPROPYL]-3-NITROBENZAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 551.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.4±25.9 °C
Index of Refraction: 1.575
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.26
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.34
Polar Surface Area: 130 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 218.0±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  324.7
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.031E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5192
   Biowin2 (Non-Linear Model)     :   0.3125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6233
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8184
 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):  1.07E-006 Pa (8.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  6.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4603 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.851 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  683
      Log Koc:  2.834 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+012  hours   (4.538E+010 days)
    Half-Life from Model Lake : 1.188E+013  hours   (4.951E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.04e-006       9.7          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

Click to predict properties on the Chemicalize site


Advertisement