ChemSpider 2D Image | p-nitrophenyl sulfate | C12H8N2O8S

p-nitrophenyl sulfate

  • Molecular FormulaC12H8N2O8S
  • Average mass340.266 Da
  • Monoisotopic mass340.000122 Da
  • ChemSpider ID13609748

More details:






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

Bis(4-nitrophenyl) sulfate [ACD/IUPAC Name]
Bis(4-nitrophenyl)sulfat [German] [ACD/IUPAC Name]
para-nitrophenyl sulfate
p-nitrophenyl sulfate
Sulfate de bis(4-nitrophényle) [French] [ACD/IUPAC Name]
Sulfuric acid, bis(4-nitrophenyl) ester [ACD/Index Name]
1080-04-2 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 547.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 285.0±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.35
ACD/KOC (pH 5.5): 1399.63
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.35
ACD/KOC (pH 7.4): 1399.63
Polar Surface Area: 153 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 210.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-010  (Modified Grain method)
    Subcooled liquid VP: 5.41E-008 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):  1.612
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0245
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1080  (months      )
   Biowin4 (Primary Survey Model) :   3.1401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6096
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3555
 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):  7.21E-006 Pa (5.41E-008 mm Hg)
  Log Koa (Koawin est  ): 13.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3751 E-12 cm3/molecule-sec
      Half-Life =     1.990 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.529E+004
      Log Koc:  4.184 

 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 = 2.233 (BCF = 171.2)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+008  hours   (8.123E+006 days)
    Half-Life from Model Lake : 2.127E+009  hours   (8.861E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.000611        47.8         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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