ChemSpider 2D Image | 4-Nitrophenyl glycinate | C8H8N2O4

4-Nitrophenyl glycinate

  • Molecular FormulaC8H8N2O4
  • Average mass196.160 Da
  • Monoisotopic mass196.048401 Da
  • ChemSpider ID134172

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

4-Nitrophenyl glycinate [ACD/IUPAC Name]
4-Nitrophenylglycinat [German] [ACD/IUPAC Name]
Glycinate de 4-nitrophényle [French] [ACD/IUPAC Name]
Glycine, 4-nitrophenyl ester [ACD/Index Name]
(4-nitrophenyl) 2-aminoacetate
[17639-39-3] [RN]
17639-39-3 [RN]
4-nitrophenyl 2-aminoacetate
4-NITROPHENYL 2-AMINOACETATE|4-NITROPHENYL 2-AMINOACETATE
4-nitrophenyl aminoacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-801/41077503 [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: 358.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.7±23.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.82
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.26
    ACD/KOC (pH 7.4): 39.06
    Polar Surface Area: 98 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 142.6±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000651 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):  2.152e+005
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -7.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6771
   Biowin2 (Non-Linear Model)     :   0.9480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4003
   Biowin6 (MITI Non-Linear Model):   0.0781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6154
 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):  0.0868 Pa (0.000651 mm Hg)
  Log Koa (Koawin est  ): 7.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-005 
       Octanol/air (Koa) model:  9.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00125 
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  0.000796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9440 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.002 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.4
      Log Koc:  2.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.579E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.219  hours  
  Kb Half-Life at pH 7:      12.190  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.562E+006  hours   (6.508E+004 days)
    Half-Life from Model Lake : 1.704E+007  hours   (7.1E+005 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       0.0122          10.7         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 578 hr

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