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Search term: 10591-84-1 (Found by approved synonym)
ChemSpider 2D Image | MFCD00190659 | C16H16N2S4

MFCD00190659

  • Molecular FormulaC16H16N2S4
  • Average mass364.572 Da
  • Monoisotopic mass364.019623 Da
  • ChemSpider ID74673

More details:

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

[Methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzene [ACD/IUPAC Name]
[Méthyl({[méthyl(phényl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzène [French] [ACD/IUPAC Name]
[Methyl({[methyl(phenyl)carbamothioyl]disulfanyl}carbonothioyl)amino]benzol [German] [ACD/IUPAC Name]
10591-84-1 [RN]
234-196-6 [EINECS]
Benzene, [methyl[[[(methylphenylamino)thioxomethyl]dithio]thioxomethyl]amino]- [ACD/Index Name]
Bis(methylphenylthiocarbamoyl)disulfide
Dimethyldiphenylthiuram disulfide
MFCD00190659
N,N'-dimethyldiphenylthiuram disulphide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC37161 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 478.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 243.1±24.0 °C
    Index of Refraction: 1.769
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2230.21
    ACD/KOC (pH 5.5): 8676.46
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2230.21
    ACD/KOC (pH 7.4): 8676.46
    Polar Surface Area: 121 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 76.3±3.0 dyne/cm
    Molar Volume: 264.2±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-010  (Modified Grain method)
    Subcooled liquid VP: 6.68E-008 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):  0.04052
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -2.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8302
   Biowin2 (Non-Linear Model)     :   0.8069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2894
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  8.91E-006 Pa (6.68E-008 mm Hg)
  Log Koa (Koawin est  ): 8.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  3.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.00304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 427.5296 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.013 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1071
      Log Koc:  3.030 

 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 = 3.895 (BCF = 7849)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.553  hours
    Half-Life from Model Lake :      264.3  hours   (11.01 days)

 Removal In Wastewater Treatment:
    Total removal:              92.05  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.13  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0146          0.6          1000       
   Water     3.96            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  55.8            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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