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ChemSpider 2D Image | (3-Nitro-4-oxidophenyl)acetate | C8H5NO5

(3-Nitro-4-oxidophenyl)acetate

  • Molecular FormulaC8H5NO5
  • Average mass195.130 Da
  • Monoisotopic mass195.017868 Da
  • ChemSpider ID5414475
  • Charge - Charge


More details:






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

(3-Nitro-4-oxidophenyl)acetat [German] [ACD/IUPAC Name]
(3-Nitro-4-oxidophenyl)acetate [ACD/IUPAC Name]
(3-Nitro-4-oxydophényl)acétate [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-nitro-, ion(2-) [ACD/Index Name]
4-Hydroxy-3-nitrophenylacetate

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

ZINC03861564 [DBID]
  • Miscellaneous
    • Chemical Class:

      The dianion obtained by deprotonation of the phenol and carboxy functions of (4-hydroxy-3-nitrophenyl)acetic acid. ChEBI CHEBI:71332

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: 109 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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  8001
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6677.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -8.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5918
   Biowin2 (Non-Linear Model)     :   0.4575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1524
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4814
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 9.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6563 E-12 cm3/molecule-sec
      Half-Life =     1.891 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.92
      Log Koc:  1.698 

 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: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+007  hours   (5.967E+005 days)
    Half-Life from Model Lake : 1.562E+008  hours   (6.51E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00135         45.4         1000       
   Water     31.1            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 636 hr




                    

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