ChemSpider 2D Image | p-Nitrophenyl vinyl sulfone | C8H7NO4S

p-Nitrophenyl vinyl sulfone

  • Molecular FormulaC8H7NO4S
  • Average mass213.210 Da
  • Monoisotopic mass213.009583 Da
  • ChemSpider ID270170

More details:

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

1-Nitro-4-(vinylsulfonyl)benzene [ACD/IUPAC Name]
1-Nitro-4-(vinylsulfonyl)benzène [French] [ACD/IUPAC Name]
1-Nitro-4-(vinylsulfonyl)benzol [German] [ACD/IUPAC Name]
Benzene, 1- (ethenylsulfonyl)-4-nitro-
Benzene, 1-(ethenylsulfonyl)-4-nitro- [ACD/Index Name]
p-Nitrophenyl vinyl sulfone
Sulfone, p-nitrophenyl vinyl
1-(ethenesulfonyl)-4-nitrobenzene
5535-55-7 [RN]
MFCD12172375
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC202608 [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: 409.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 201.5±26.5 °C
Index of Refraction: 1.568
Molar Refractivity: 50.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.18
ACD/KOC (pH 5.5): 156.71
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.18
ACD/KOC (pH 7.4): 156.71
Polar Surface Area: 88 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 154.7±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000158 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):  3587
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3550 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3410
   Biowin2 (Non-Linear Model)     :   0.0740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0583
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0197
 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):  0.0211 Pa (0.000158 mm Hg)
  Log Koa (Koawin est  ): 6.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  2.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00512 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.000191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3521 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274
      Log Koc:  2.438 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.195E+004  hours   (2581 days)
    Half-Life from Model Lake :  6.76E+005  hours   (2.816E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.148           9.17         1000       
   Water     44.8            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0906          8.1e+003     0          
     Persistence Time: 884 hr

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