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ChemSpider 2D Image | 5-tert-butyl-3H-1,2-dithiole-3-thione | C7H10S3

5-tert-butyl-3H-1,2-dithiole-3-thione

  • Molecular FormulaC7H10S3
  • Average mass190.349 Da
  • Monoisotopic mass189.994461 Da
  • ChemSpider ID124817

More details:

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

29507-64-0 [RN]
3H-1,2-Dithiole-3-thione, 5-(1,1-dimethylethyl)- [ACD/Index Name]
5-(1,1-Dimethylethyl)-3H-1,2-dithiole-3-thione
5-(2-Methyl-2-propanyl)-3H-1,2-dithiol-3-thion [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-3H-1,2-dithiole-3-thione [ACD/IUPAC Name]
5-(2-Méthyl-2-propanyl)-3H-1,2-dithiole-3-thione [French] [ACD/IUPAC Name]
5-tert-butyl-3H-1,2-dithiole-3-thione
3H-1,2-Dithiole-3-thione,5-(1,1-dimethylethyl)-
5-tert-Butyl-[1,2]dithiole-3-thione

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

F66ADU8P7C [DBID]
UNII:F66ADU8P7C [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: 268.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 116.0±22.6 °C
Index of Refraction: 1.643
Molar Refractivity: 55.2±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.36
ACD/KOC (pH 5.5): 1073.54
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.36
ACD/KOC (pH 7.4): 1073.54
Polar Surface Area: 83 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 152.8±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.000899 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):  66.74
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.355E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -0.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4730
   Biowin2 (Non-Linear Model)     :   0.1951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2209
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1896
 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):  0.12 Pa (0.000899 mm Hg)
  Log Koa (Koawin est  ): 4.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  3.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000903 
       Mackay model           :  0.002 
       Octanol/air (Koa) model:  2.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.4019 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.651 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.32
      Log Koc:  1.916 

 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 = 1.884 (BCF = 76.5)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.00416 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.602  hours
    Half-Life from Model Lake :      133.2  hours   (5.548 days)

 Removal In Wastewater Treatment:
    Total removal:              64.59  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     7.09  percent
    Total to Air:               57.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           0.817        1000       
   Water     21.5            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  1.12            8.1e+003     0          
     Persistence Time: 379 hr

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