ChemSpider 2D Image | Ethyl (2-methoxy-4-nitrophenyl)carbamate | C10H12N2O5

Ethyl (2-methoxy-4-nitrophenyl)carbamate

  • Molecular FormulaC10H12N2O5
  • Average mass240.213 Da
  • Monoisotopic mass240.074615 Da
  • ChemSpider ID2107210

More details:

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

(2-Méthoxy-4-nitrophényl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(2-methoxy-4-nitrophenyl)-, ethyl ester [ACD/Index Name]
Ethyl (2-methoxy-4-nitrophenyl)carbamate [ACD/IUPAC Name]
Ethyl-(2-methoxy-4-nitrophenyl)carbamat [German] [ACD/IUPAC Name]
(2-Methoxy-4-nitro-phenyl)-carbamic acid ethyl ester
31863-04-4 [RN]
Carbamic acid, (2-methoxy-4-nitrophenyl)-, ethyl ester
ethyl N-(2-methoxy-4-nitrophenyl)carbamate
MFCD00441467

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

MLS000573633 [DBID]
SMR000184484 [DBID]
ZINC04952158 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 342.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.7±25.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.19
    ACD/KOC (pH 5.5): 489.62
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.19
    ACD/KOC (pH 7.4): 489.61
    Polar Surface Area: 93 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 181.2±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000143 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):  127.6
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.344E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -9.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5396
   Biowin2 (Non-Linear Model)     :   0.5858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0365
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3806
 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):  0.0191 Pa (0.000143 mm Hg)
  Log Koa (Koawin est  ): 12.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000157 
       Octanol/air (Koa) model:  0.466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00565 
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0918 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.58
      Log Koc:  1.842 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.467E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.969  years  
  Kb Half-Life at pH 7:     149.690  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.394 (BCF = 24.75)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+008  hours   (5.585E+006 days)
    Half-Life from Model Lake : 1.462E+009  hours   (6.093E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       5.41e-005       25.4         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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