ChemSpider 2D Image | 4-methylphenyl 4-nitrobenzyl sulfone | C14H13NO4S

4-methylphenyl 4-nitrobenzyl sulfone

  • Molecular FormulaC14H13NO4S
  • Average mass291.322 Da
  • Monoisotopic mass291.056519 Da
  • ChemSpider ID699892

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

1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene [ACD/IUPAC Name]
1-Méthyl-4-[(4-nitrobenzyl)sulfonyl]benzène [French] [ACD/IUPAC Name]
1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzol [German] [ACD/IUPAC Name]
4-methylphenyl 4-nitrobenzyl sulfone
Benzene, 1-methyl-4-[[(4-nitrophenyl)methyl]sulfonyl]- [ACD/Index Name]
1-Methyl-4-((4-nitrobenzyl)sulfonyl)benzene
1-methyl-4-(4-nitrobenzyl)sulfonyl-benzene
1-methyl-4-[(4-nitrophenyl)methanesulfonyl]benzene
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
4-methyl-1-{[(4-nitrophenyl)methyl]sulfonyl}benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00603953 [DBID]
ZINC00306476 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 517.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 266.9±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 75.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.99
    ACD/KOC (pH 5.5): 636.53
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.99
    ACD/KOC (pH 7.4): 636.53
    Polar Surface Area: 88 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 220.0±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  31.53
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.133E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -7.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3585
   Biowin2 (Non-Linear Model)     :   0.0448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2906
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 10.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.00598 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1150 E-12 cm3/molecule-sec
      Half-Life =     1.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9677
      Log Koc:  3.986 

 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 = 1.329 (BCF = 21.35)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.282E+006  hours   (9.506E+004 days)
    Half-Life from Model Lake : 2.489E+007  hours   (1.037E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0062          28.2         1000       
   Water     14.9            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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