ChemSpider 2D Image | Ethyl 4-hydroxy-3-nitrobenzenepropanoate | C11H13NO5

Ethyl 4-hydroxy-3-nitrobenzenepropanoate

  • Molecular FormulaC11H13NO5
  • Average mass239.225 Da
  • Monoisotopic mass239.079376 Da
  • ChemSpider ID2054604

More details:

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

183380-83-8 [RN]
3-(4-Hydroxy-3-nitrophényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-hydroxy-3-nitro-, ethyl ester [ACD/Index Name]
Ethyl 3-(4-hydroxy-3-nitrophenyl)propanoate [ACD/IUPAC Name]
Ethyl 4-hydroxy-3-nitrobenzenepropanoate
Ethyl-3-(4-hydroxy-3-nitrophenyl)propanoat [German] [ACD/IUPAC Name]
[183380-83-8] [RN]
4-[2-(Ethoxycarbonyl)ethyl]-2-nitrophenol
4-[2-(Ethoxycarbonyl)ethyl]-2-nitrophenol, 5-[2-(Ethoxycarbonyl)ethyl]-2-hydroxynitrobenzene
4-[2-(Ethoxycarbonyl)ethyl]-2-nitrophenol; 5-[2-(Ethoxycarbonyl)ethyl]-2-hydroxynitrobenzene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 355.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 168.9±23.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 59.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.33
    ACD/KOC (pH 5.5): 612.06
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 21.90
    ACD/KOC (pH 7.4): 242.24
    Polar Surface Area: 92 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 185.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  77.58
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-008  atm-m3/mole
   Group Method:   4.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.005E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -5.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.9351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2890
   Biowin6 (MITI Non-Linear Model):   0.0609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4389
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 8.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.000177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3812 E-12 cm3/molecule-sec
      Half-Life =     1.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  908.6
      Log Koc:  2.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.593 (BCF = 39.2)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.795E+004  hours   (1165 days)
    Half-Life from Model Lake : 3.051E+005  hours   (1.271E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.2             30.6         1000       
   Water     14.3            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.311           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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