ChemSpider 2D Image | 2-Nitrodiphenyl sulfone | C12H9NO4S

2-Nitrodiphenyl sulfone

  • Molecular FormulaC12H9NO4S
  • Average mass263.269 Da
  • Monoisotopic mass263.025238 Da
  • ChemSpider ID58509

More details:

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

1-(benzenesulfonyl)-2-nitrobenzene
1-Nitro-2-(phenylsulfonyl)benzene [ACD/IUPAC Name]
1-Nitro-2-(phénylsulfonyl)benzène [French] [ACD/IUPAC Name]
1-Nitro-2-(phenylsulfonyl)benzol [German] [ACD/IUPAC Name]
250-672-6 [EINECS]
2-Nitrodiphenyl sulfone
2-Nitrophenyl Phenyl Sulfone
31515-43-2 [RN]
Benzene, 1-nitro-2-(phenylsulfonyl)- [ACD/Index Name]
MFCD00035921 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

469009_ALDRICH [DBID]
AIDS005739 [DBID]
AIDS-005739 [DBID]
EU-0034728 [DBID]
NCI60_007284 [DBID]
NSC 624231 [DBID]
NSC624231 [DBID]
NSC-624231 [DBID]
ZINC00247943 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 462.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 233.4±24.0 °C
Index of Refraction: 1.617
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.98
ACD/KOC (pH 5.5): 377.78
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.98
ACD/KOC (pH 7.4): 377.78
Polar Surface Area: 88 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 189.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-007  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  69.04
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4453
   Biowin2 (Non-Linear Model)     :   0.1917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1847
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0187
 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):  0.000687 Pa (5.15E-006 mm Hg)
  Log Koa (Koawin est  ): 9.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00437 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4690 E-12 cm3/molecule-sec
      Half-Life =    22.807 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3418
      Log Koc:  3.534 

 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 = 1.167 (BCF = 14.69)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.654E+005  hours   (4.023E+004 days)
    Half-Life from Model Lake : 1.053E+007  hours   (4.388E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00988         547          1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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