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Search term: MF = 'C_{11}H_{13}NO_{5}'
ChemSpider 2D Image | Ethyl 2-(2-nitrophenoxy)propanoate | C11H13NO5

Ethyl 2-(2-nitrophenoxy)propanoate

  • Molecular FormulaC11H13NO5
  • Average mass239.225 Da
  • Monoisotopic mass239.079376 Da
  • ChemSpider ID258137

More details:

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

13212-56-1 [RN]
2-(2-Nitrophénoxy)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-(2-nitrophenoxy)propanoate [ACD/IUPAC Name]
ethyl 2-(2-nitrophenoxy)propanoate|ETHYL 2-(2-NITROPHENOXY)PROPIONATE
Ethyl-2-(2-nitrophenoxy)propanoat [German] [ACD/IUPAC Name]
MFCD00024209 [MDL number]
Propanoic acid, 2-(2-nitrophenoxy)-, ethyl ester [ACD/Index Name]
13235-07-9 [RN]
2-(2-Nitro-phenoxy)-propionic acid ethyl ester
ETHYL 2-(2-NITROPHENOXY)PROPIONATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC158348 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 347.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 148.9±22.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 59.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.44
    ACD/KOC (pH 5.5): 342.98
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.44
    ACD/KOC (pH 7.4): 342.98
    Polar Surface Area: 81 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 195.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000376 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):  110.7
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -5.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6347
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3842
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2912
 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):  0.0501 Pa (0.000376 mm Hg)
  Log Koa (Koawin est  ): 8.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  3.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  0.0028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1851 E-12 cm3/molecule-sec
      Half-Life =     1.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211
      Log Koc:  2.324 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.102 (BCF = 12.66)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.421E+004  hours   (1009 days)
    Half-Life from Model Lake : 2.643E+005  hours   (1.101E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.251           31.4         1000       
   Water     19.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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