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Search term: 4832-52-4 (Found by approved synonym)
ChemSpider 2D Image | MFCD00010396 | C19H16S3

MFCD00010396

  • Molecular FormulaC19H16S3
  • Average mass340.525 Da
  • Monoisotopic mass340.041412 Da
  • ChemSpider ID535140

More details:

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

1,1',1''-(Methanetriyltrisulfanediyl)tribenzene [ACD/IUPAC Name]
1,1',1''-(Méthanetriyltrisulfanediyl)tribenzène [French] [ACD/IUPAC Name]
1,1',1''-(Methantriyltrisulfandiyl)tribenzol [German] [ACD/IUPAC Name]
4832-52-4 [RN]
Benzene, 1,1',1''-[methylidynetris(thio)]tris- [ACD/Index Name]
MFCD00010396
TRIPHENYL TRITHIOORTHOFORMATE
Tris(phenylthio)methane
([Bis(phenylsulfanyl)methyl]sulfanyl)benzene
(diphenylthiomethylthio)benzene
More...

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

1914230 [DBID]
278076_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 488.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 254.1±20.2 °C
Index of Refraction: 1.707
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42988.73
ACD/KOC (pH 5.5): 72133.68
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42988.73
ACD/KOC (pH 7.4): 72133.68
Polar Surface Area: 76 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 269.1±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  0.04881
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.684E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -7.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9697
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2283
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1067
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3578
     BioHC Half-Life (days)     :  22.7951

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.87E-005 Pa (2.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  9.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.737 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 958.3431 E-12 cm3/molecule-sec
      Half-Life =     0.011 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.036 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+006
      Log Koc:  6.419 

 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 = 3.953 (BCF = 8975)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+006  hours   (6.305E+004 days)
    Half-Life from Model Lake : 1.651E+007  hours   (6.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.00367         0.268        1000       
   Water     3.71            900          1000       
   Soil      38.7            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 2.7e+003 hr

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