ChemSpider 2D Image | Ethyl [(4-methoxy-2-nitrophenyl)amino](oxo)acetate | C11H12N2O6

Ethyl [(4-methoxy-2-nitrophenyl)amino](oxo)acetate

  • Molecular FormulaC11H12N2O6
  • Average mass268.223 Da
  • Monoisotopic mass268.069550 Da
  • ChemSpider ID2155387

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

[(4-Méthoxy-2-nitrophényl)amino](oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-methoxy-2-nitrophenyl)amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl [(4-methoxy-2-nitrophenyl)amino](oxo)acetate [ACD/IUPAC Name]
Ethyl-[(4-methoxy-2-nitrophenyl)amino](oxo)acetat [German] [ACD/IUPAC Name]
52426-97-8 [RN]
acetic acid, [(4-methoxy-2-nitrophenyl)amino]oxo-, ethyl ester
ETHYL [(4-METHOXY-2-NITROPHENYL)CARBAMOYL]FORMATE
ethyl [N-(4-methoxy-2-nitrophenyl)carbamoyl]formate
ethyl 2-((4-methoxy-2-nitrophenyl)amino)-2-oxoacetate
ethyl 2-(4-methoxy-2-nitroanilino)-2-oxoacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01935681 [DBID]
ZINC04671603 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.579
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.63
    ACD/KOC (pH 5.5): 134.81
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.57
    ACD/KOC (pH 7.4): 133.52
    Polar Surface Area: 110 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 194.9±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  2081
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  508.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.613E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -10.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4671
   Biowin6 (MITI Non-Linear Model):   0.1055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0154
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1030 E-12 cm3/molecule-sec
      Half-Life =     1.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.160 (BCF = 1.445)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.628E+009  hours   (6.783E+007 days)
    Half-Life from Model Lake : 1.776E+010  hours   (7.4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       1.43e-005       36.1         1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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