ChemSpider 2D Image | (4-Hydroxy-3-nitrophenyl)acetate | C8H6NO5

(4-Hydroxy-3-nitrophenyl)acetate

  • Molecular FormulaC8H6NO5
  • Average mass196.137 Da
  • Monoisotopic mass196.025146 Da
  • ChemSpider ID21232148
  • Charge - Charge


More details:






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

(4-Hydroxy-3-nitrophenyl)acetat [German] [ACD/IUPAC Name]
(4-Hydroxy-3-nitrophenyl)acetate [ACD/IUPAC Name]
(4-Hydroxy-3-nitrophényl)acétate [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-nitro-, ion(1-) [ACD/Index Name]
2-(4-hydroxy-3-nitrophenyl)acetate
4-Hydroxy-3-nitrophenylacetate
4-hydroxy-5-nitrophenyl acetic acid
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. ChEBI CHEBI:53794

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 396.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 179.0±12.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.62
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-013  (Modified Grain method)
    Subcooled liquid VP: 2.2E-011 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):  1e+006
       log Kow used: -1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6772e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.937E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (KowWin est)
  Log Kaw used:  -21.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.9108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3277
   Biowin6 (MITI Non-Linear Model):   0.2533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2578
 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):  2.93E-009 Pa (2.2E-011 mm Hg)
  Log Koa (Koawin est  ): 20.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+003 
       Octanol/air (Koa) model:  4.45E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7090 E-12 cm3/molecule-sec
      Half-Life =     1.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.73
      Log Koc:  1.553 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+020  hours   (6.841E+018 days)
    Half-Life from Model Lake : 1.791E+021  hours   (7.463E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.13e-012       29.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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