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ChemSpider 2D Image | Ethyl amino[(2-nitrophenyl)hydrazono]acetate | C10H12N4O4

Ethyl amino[(2-nitrophenyl)hydrazono]acetate

  • Molecular FormulaC10H12N4O4
  • Average mass252.227 Da
  • Monoisotopic mass252.085861 Da
  • ChemSpider ID3515580

More details:






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

Acetic acid, 2-amino-2-[2-(2-nitrophenyl)hydrazinylidene]-, ethyl ester [ACD/Index Name]
Amino[(2-nitrophényl)hydrazono]acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl amino[(2-nitrophenyl)hydrazono]acetate [ACD/IUPAC Name]
Ethyl-amino[(2-nitrophenyl)hydrazono]acetat [German] [ACD/IUPAC Name]
114098-35-0 [RN]
ethyl [(E)-N'-[(2-nitrophenyl)amino]carbamimidoyl]formate
ethyl 2-amino-2-[(E)-2-(2-nitrophenyl)hydrazono]acetate
MFCD02082645 [MDL number]

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

ZINC04050181 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 400.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.7±28.4 °C
    Index of Refraction: 1.604
    Molar Refractivity: 61.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.66
    ACD/KOC (pH 5.5): 355.06
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.68
    ACD/KOC (pH 7.4): 355.30
    Polar Surface Area: 123 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 179.6±7.0 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) =  0.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
        Subcooled liquid VP: 2.42E-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):  3251
           log Kow used: 0.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  87591 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.85E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.633E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.54  (KowWin est)
      Log Kaw used:  -9.934  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.474
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4966
       Biowin2 (Non-Linear Model)     :   0.7306
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6124  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6044  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2006
       Biowin6 (MITI Non-Linear Model):   0.0222
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3586
     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):  0.00323 Pa (2.42E-005 mm Hg)
      Log Koa (Koawin est  ): 10.474
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00093 
           Octanol/air (Koa) model:  0.00731 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0325 
           Mackay model           :  0.0692 
           Octanol/air (Koa) model:  0.369 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.9931 E-12 cm3/molecule-sec
          Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.585 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  214.8
          Log Koc:  2.332 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.759  years  
      Kb Half-Life at pH 7:      37.592  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.263E+008  hours   (1.359E+007 days)
        Half-Life from Model Lake : 3.559E+009  hours   (1.483E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       4.03e-005       9.17         1000       
       Water     44.2            900          1000       
       Soil      55.7            1.8e+003     1000       
       Sediment  0.0878          8.1e+003     0          
         Persistence Time: 1e+003 hr
    
    
    
    
                        

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