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Search term: MF = 'C_{12}H_{8}N_{2}O_{5}S'
ChemSpider 2D Image | 2,4-Dinitro-1-(phenylsulfinyl)benzene | C12H8N2O5S

2,4-Dinitro-1-(phenylsulfinyl)benzene

  • Molecular FormulaC12H8N2O5S
  • Average mass292.267 Da
  • Monoisotopic mass292.015381 Da
  • ChemSpider ID482775

More details:

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

2,4-Dinitro-1-(phenylsulfinyl)benzene [ACD/IUPAC Name]
2,4-Dinitro-1-(phénylsulfinyl)benzène [French] [ACD/IUPAC Name]
2,4-Dinitro-1-(phenylsulfinyl)benzol [German] [ACD/IUPAC Name]
Benzene, 2,4-dinitro-1-(phenylsulfinyl)- [ACD/Index Name]
2,4-Dinitrodiphenylsulfoxide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 501.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 257.0±27.3 °C
Index of Refraction: 1.715
Molar Refractivity: 72.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.51
ACD/KOC (pH 5.5): 323.39
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.51
ACD/KOC (pH 7.4): 323.39
Polar Surface Area: 128 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 88.3±5.0 dyne/cm
Molar Volume: 184.2±5.0 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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-009  (Modified Grain method)
    Subcooled liquid VP: 3.48E-007 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):  195.1
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -11.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1264
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2361  (months      )
   Biowin4 (Primary Survey Model) :   3.2142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4668
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1373
 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):  4.64E-005 Pa (3.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  9.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4234 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3258
      Log Koc:  3.513 

 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 = 0.611 (BCF = 4.082)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+010  hours   (1.354E+009 days)
    Half-Life from Model Lake : 3.545E+011  hours   (1.477E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.08e-006       4.25         1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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