ChemSpider 2D Image | Ethyl 4-hydrazino-3-nitrobenzoate | C9H11N3O4

Ethyl 4-hydrazino-3-nitrobenzoate

  • Molecular FormulaC9H11N3O4
  • Average mass225.201 Da
  • Monoisotopic mass225.074951 Da
  • ChemSpider ID3523137

More details:






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

4-Hydrazino-3-nitrobenzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydrazinyl-3-nitro-, ethyl ester [ACD/Index Name]
Ethyl 4-hydrazino-3-nitrobenzoate [ACD/IUPAC Name]
Ethyl-4-hydrazino-3-nitrobenzoat [German] [ACD/IUPAC Name]
[355425-79-5]
355425-79-5 [RN]
Ethyl 4-hydrazinyl-3-nitrobenzoate
Ethyl 5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
ethyl4-hydrazinyl-3-nitrobenzoate
MFCD02376027 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.9±25.1 °C
Index of Refraction: 1.630
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.74
ACD/KOC (pH 5.5): 202.81
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.76
ACD/KOC (pH 7.4): 203.20
Polar Surface Area: 110 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 162.3±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-006  (Modified Grain method)
    Subcooled liquid VP: 9.71E-005 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):  753.2
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.112E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -9.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5095
   Biowin2 (Non-Linear Model)     :   0.7993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1002
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4540
 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):  0.0129 Pa (9.71E-005 mm Hg)
  Log Koa (Koawin est  ): 11.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000232 
       Octanol/air (Koa) model:  0.0832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0083 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3851 E-12 cm3/molecule-sec
      Half-Life =     3.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.04
      Log Koc:  1.945 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.462E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.778  days   
  Kb Half-Life at pH 7:       2.321  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.772 (BCF = 5.91)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+008  hours   (6.237E+006 days)
    Half-Life from Model Lake : 1.633E+009  hours   (6.804E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       5.88e-005       75.8         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr




                    

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