ChemSpider 2D Image | Ethyl 4-hydroxy-2-nitrobenzoate | C9H9NO5

Ethyl 4-hydroxy-2-nitrobenzoate

  • Molecular FormulaC9H9NO5
  • Average mass211.171 Da
  • Monoisotopic mass211.048065 Da
  • ChemSpider ID721419

More details:

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

104356-27-6 [RN]
4-Hydroxy-2-nitrobenzoate d'éthyle [French] [ACD/IUPAC Name]
4-Hydroxy-2-nitro-benzoic acid ethyl ester
Benzoic acid, 4-hydroxy-2-nitro-, ethyl ester [ACD/Index Name]
Ethyl 4-hydroxy-2-nitrobenzoate [ACD/IUPAC Name]
Ethyl-4-hydroxy-2-nitrobenzoat [German] [ACD/IUPAC Name]
[104356-27-6] [RN]
4-Hydroxy-2-nitrobenzoic acid ethyl ester
4-Hydroxy-2-nitro-benzoicacidethylester
Benzoic acid,4-hydroxy-2-nitro-,ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 349.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 165.3±23.7 °C
Index of Refraction: 1.577
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 47.98
ACD/KOC (pH 5.5): 545.61
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 8.11
ACD/KOC (pH 7.4): 92.23
Polar Surface Area: 92 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 154.1±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-006  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  502.4
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  688.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   2.50E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.834E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6320
   Biowin2 (Non-Linear Model)     :   0.9234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3787
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5347
 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):  0.00967 Pa (7.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  0.241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7430 E-12 cm3/molecule-sec
      Half-Life =     3.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.7
      Log Koc:  2.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.012E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.653  years  
  Kb Half-Life at pH 7:      36.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.520 (BCF = 33.12)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.403E+007  hours   (1.418E+006 days)
    Half-Life from Model Lake : 3.713E+008  hours   (1.547E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.000448        93.6         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 771 hr

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