ChemSpider 2D Image | 4-Hydroxyphenyl 4-nitrobenzoate | C13H9NO5

4-Hydroxyphenyl 4-nitrobenzoate

  • Molecular FormulaC13H9NO5
  • Average mass259.214 Da
  • Monoisotopic mass259.048065 Da
  • ChemSpider ID199926

More details:

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

1,4-Benzenediol, mono(4-nitrobenzoate) [ACD/Index Name]
1,4-Benzenediol,1-(4-nitrobenzoate)
13245-55-1 [RN]
4-Hydroxyphenyl 4-nitrobenzoate [ACD/IUPAC Name]
4-Hydroxyphenyl-4-nitrobenzoat [German] [ACD/IUPAC Name]
4-Nitrobenzoate de 4-hydroxyphényle [French] [ACD/IUPAC Name]
4-Hydroxyphenyl4-nitrobenzoate

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

NSC23422 [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: 477.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 242.7±24.6 °C
Index of Refraction: 1.644
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.64
ACD/KOC (pH 5.5): 883.19
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.20
ACD/KOC (pH 7.4): 869.29
Polar Surface Area: 92 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 183.1±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.87E-006 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):  300.6
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  961.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.612E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6091
   Biowin2 (Non-Linear Model)     :   0.8590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2271
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1112
 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):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7747 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3158
      Log Koc:  3.499 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.939E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.351  days   
  Kb Half-Life at pH 7:      13.508  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.134 (BCF = 13.63)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+008  hours   (7.453E+006 days)
    Half-Life from Model Lake : 1.951E+009  hours   (8.13E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       6.91e-005       10.4         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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