ChemSpider 2D Image | 3,5-Dimethylthio-2,6-diaminotoluene | C9H14N2S2

3,5-Dimethylthio-2,6-diaminotoluene

  • Molecular FormulaC9H14N2S2
  • Average mass214.351 Da
  • Monoisotopic mass214.059845 Da
  • ChemSpider ID77805

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

1,3-Benzenediamine, 2-methyl-4,6-bis(methylthio)- [ACD/Index Name]
104983-85-9 [RN]
2-Methyl-4,6-bis(methylsulfanyl)-1,3-benzenediamine [ACD/IUPAC Name]
2-Méthyl-4,6-bis(méthylsulfanyl)-1,3-benzènediamine [French] [ACD/IUPAC Name]
2-Methyl-4,6-bis(methylsulfanyl)-1,3-benzoldiamin [German] [ACD/IUPAC Name]
2-Methyl-4,6-bis(methylsulfanyl)benzene-1,3-diamine
2-Methyl-4,6-bis(methylthio)-1,3-benzenediamine
2-Methyl-4,6-di(methylthio)-1,3-benzenediamine
3,5-Dimethylthio-2,6-diaminotoluene
1,3-Benzenediamine, 2(or 4)-methyl-4,6(or 2,6)-bis(methylthio)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 3550 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 346.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 163.4±27.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 63.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.92
    ACD/KOC (pH 5.5): 192.16
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 11.02
    ACD/KOC (pH 7.4): 193.98
    Polar Surface Area: 103 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 59.3±5.0 dyne/cm
    Molar Volume: 173.3±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 3.74E-005 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):  2553
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-013  atm-m3/mole
   Group Method:   2.18E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2327
   Biowin2 (Non-Linear Model)     :   0.0365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1904
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3459
 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):  0.00499 Pa (3.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.2576 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1249
      Log Koc:  3.097 

 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 = 0.346 (BCF = 2.216)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.932E+008  hours   (1.638E+007 days)
    Half-Life from Model Lake :  4.29E+009  hours   (1.787E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.67e-005       1.27         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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