ChemSpider 2D Image | Ethyl 2-[(3-nitrophenyl)carbamoyl]hydrazinecarboxylate | C10H12N4O5

Ethyl 2-[(3-nitrophenyl)carbamoyl]hydrazinecarboxylate

  • Molecular FormulaC10H12N4O5
  • Average mass268.226 Da
  • Monoisotopic mass268.080780 Da
  • ChemSpider ID3847192

More details:

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

2-[(3-Nitrophényl)carbamoyl]hydrazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[(3-nitrophenyl)carbamoyl]hydrazinecarboxylate [ACD/IUPAC Name]
Ethyl-2-[(3-nitrophenyl)carbamoyl]hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[[(3-nitrophenyl)amino]carbonyl]-, ethyl ester [ACD/Index Name]
[(ethoxycarbonylamino)amino]-N-(3-nitrophenyl)carboxamide
701925-02-2 [RN]
ethyl 2-((3-nitrophenyl)carbamoyl)hydrazinecarboxylate
ethyl 2-{[(3-nitrophenyl)amino]carbonyl}hydrazinecarboxylate
MFCD05989271
N-{[(3-nitrophenyl)carbamoyl]amino}ethoxyformamide

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

ZINC02851845 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.609
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.98
    ACD/KOC (pH 5.5): 93.57
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.41
    ACD/KOC (pH 7.4): 80.18
    Polar Surface Area: 125 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 188.5±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  517.7
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1946.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -14.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3148
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1867
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 16.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  7.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0778 E-12 cm3/molecule-sec
      Half-Life =     0.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.4
      Log Koc:  2.066 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.078E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.325  years  
  Kb Half-Life at pH 7:      43.251  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.704 (BCF = 5.064)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+013  hours   (7.912E+011 days)
    Half-Life from Model Lake : 2.071E+014  hours   (8.631E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       9.46e-010       21.3         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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