ChemSpider 2D Image | MFCD00009851 | C4H10S3

MFCD00009851

  • Molecular FormulaC4H10S3
  • Average mass154.317 Da
  • Monoisotopic mass153.994461 Da
  • ChemSpider ID122109

More details:

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

1SYS1&S1 [WLN]
5418-86-0 [RN]
Methane, tris(methylthio)- [ACD/Index Name]
MFCD00009851
Orthoformic acid, trithio-, trimethyl ester
Trimethyl trithioorthoformate
Tris(methylsulfanyl)methan [German] [ACD/IUPAC Name]
Tris(methylsulfanyl)methane [ACD/IUPAC Name]
Tris(méthylsulfanyl)méthane [French] [ACD/IUPAC Name]
Tris(methylthio)methane
More...

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

1733825 [DBID]
255068_ALDRICH [DBID]
93375_FLUKA [DBID]
NSC10536 [DBID]
W520012_ALDRICH [DBID]
ZINC01706258 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 222.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 95.6±0.0 °C
Index of Refraction: 1.564
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.92
ACD/KOC (pH 5.5): 742.56
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.92
ACD/KOC (pH 7.4): 742.56
Polar Surface Area: 76 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 136.8±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.272  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2060
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -5.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2036
   Biowin6 (MITI Non-Linear Model):   0.1223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6893
     BioHC Half-Life (days)     :   4.8899

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  33.3 Pa (0.25 mm Hg)
  Log Koa (Koawin est  ): 7.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  4.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-006 
       Mackay model           :  7.2E-006 
       Octanol/air (Koa) model:  0.000347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 928.9133 E-12 cm3/molecule-sec
      Half-Life =     0.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.290 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 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 = 0.695 (BCF = 4.955)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8136  hours   (339 days)
    Half-Life from Model Lake : 8.886E+004  hours   (3703 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0332          0.276        1000       
   Water     34.1            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 405 hr

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