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Search term: 33144-12-6 (Found by approved synonym)
ChemSpider 2D Image | 4,6-Dinitromesitylene-2-sulfonic acid | C9H10N2O7S

4,6-Dinitromesitylene-2-sulfonic acid

  • Molecular FormulaC9H10N2O7S
  • Average mass290.250 Da
  • Monoisotopic mass290.020874 Da
  • ChemSpider ID105824

More details:

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

2,4,6-Trimethyl-3,5-dinitrobenzenesulfonic acid [ACD/IUPAC Name]
2,4,6-Trimethyl-3,5-dinitrobenzolsulfonsäure [German] [ACD/IUPAC Name]
251-392-7 [EINECS]
33144-12-6 [RN]
4,6-Dinitromesitylene-2-sulfonic acid
Acide 2,4,6-triméthyl-3,5-dinitrobenzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 2,4,6-trimethyl-3,5-dinitro- [ACD/Index Name]
[33144-12-6] [RN]
2,4,6-Trimethyl-3,5-dinitro-benzenesulfonic acid
341-41-3 [RN]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.598
Molar Refractivity: 63.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 184.7±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-011  (Modified Grain method)
    Subcooled liquid VP: 1.9E-009 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):  4569
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.441E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -11.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0605
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1362  (months      )
   Biowin4 (Primary Survey Model) :   3.0282  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3800
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0842
 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):  2.53E-007 Pa (1.9E-009 mm Hg)
  Log Koa (Koawin est  ): 11.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  0.147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6639 E-12 cm3/molecule-sec
      Half-Life =    16.112 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.5
      Log Koc:  1.878 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+010  hours   (7.886E+008 days)
    Half-Life from Model Lake : 2.065E+011  hours   (8.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000371        387          1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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