ChemSpider 2D Image | Ethyl (4-amino-2-nitrophenyl)carbamate | C9H11N3O4

Ethyl (4-amino-2-nitrophenyl)carbamate

  • Molecular FormulaC9H11N3O4
  • Average mass225.201 Da
  • Monoisotopic mass225.074951 Da
  • ChemSpider ID14272607

More details:






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

(4-Amino-2-nitrophényl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(4-amino-2-nitrophenyl)-, ethyl ester [ACD/Index Name]
Ethyl (4-amino-2-nitrophenyl)carbamate [ACD/IUPAC Name]
Ethyl-(4-amino-2-nitrophenyl)carbamat [German] [ACD/IUPAC Name]
(4-amino-2-nitrophenyl)carbamic acid ethyl ester
(4-Amino-2-nitro-phenyl)-carbamic acid ethyl ester
[73895-87-1]
73895-87-1 [RN]
ethyl N-(4-amino-2-nitrophenyl)carbamate
MFCD18711762
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 359.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.5±25.1 °C
Index of Refraction: 1.643
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.97
ACD/KOC (pH 5.5): 205.34
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.04
ACD/KOC (pH 7.4): 206.59
Polar Surface Area: 110 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 159.5±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-006  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  3228
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.305E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -10.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1811
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2721
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0043
 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):  0.00676 Pa (5.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000444 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0343 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0604 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.3
      Log Koc:  2.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.422E-005  L/mol-sec
  Kb Half-Life at pH 8:     295.932  years  
  Kb Half-Life at pH 7:    2959.321  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.202 (BCF = 1.591)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.939E+008  hours   (4.141E+007 days)
    Half-Life from Model Lake : 1.084E+010  hours   (4.518E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.13e-005       12.8         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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