ChemSpider 2D Image | Ethyl (4-methyl-3-nitrophenyl)carbamate | C10H12N2O4

Ethyl (4-methyl-3-nitrophenyl)carbamate

  • Molecular FormulaC10H12N2O4
  • Average mass224.213 Da
  • Monoisotopic mass224.079712 Da
  • ChemSpider ID4279515

More details:

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

(4-Méthyl-3-nitrophényl)carbamate d'éthyle [French] [ACD/IUPAC Name]
16648-53-6 [RN]
Carbamic acid, N-(4-methyl-3-nitrophenyl)-, ethyl ester [ACD/Index Name]
Ethyl (4-methyl-3-nitrophenyl)carbamate [ACD/IUPAC Name]
ethyl N-(4-methyl-3-nitrophenyl)carbamate
Ethyl-(4-methyl-3-nitrophenyl)carbamat [German] [ACD/IUPAC Name]
MFCD00059820
N-Ethoxycarbonyl-3-nitro-p-toluidine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 287.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 127.8±25.4 °C
Index of Refraction: 1.587
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.07
ACD/KOC (pH 5.5): 581.20
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.07
ACD/KOC (pH 7.4): 581.20
Polar Surface Area: 84 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 173.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00028 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):  62.23
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4700
   Biowin2 (Non-Linear Model)     :   0.2502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0896
 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):  0.0373 Pa (0.00028 mm Hg)
  Log Koa (Koawin est  ): 11.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-005 
       Octanol/air (Koa) model:  0.0738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00289 
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3557 E-12 cm3/molecule-sec
      Half-Life =     1.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00464 (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 :  9.856E-004  L/mol-sec
  Kb Half-Life at pH 8:      22.284  years  
  Kb Half-Life at pH 7:     222.839  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.753 (BCF = 56.59)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.958E+006  hours   (2.899E+005 days)
    Half-Life from Model Lake :  7.59E+007  hours   (3.163E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000953        27.4         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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