ChemSpider 2D Image | Thiiranemethanethiol | C3H6S2

Thiiranemethanethiol

  • Molecular FormulaC3H6S2
  • Average mass106.210 Da
  • Monoisotopic mass105.991089 Da
  • ChemSpider ID172837

More details:

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

2-Thiiranemethanethiol [ACD/Index Name]
2-Thiiranylmethanethiol [ACD/IUPAC Name]
2-Thiiranylméthanethiol [French] [ACD/IUPAC Name]
2-Thiiranylmethanthiol [German] [ACD/IUPAC Name]
4755-98-0 [RN]
Thiiran-2-ylmethane-1-thiol
Thiiranemethanethiol
(Mercaptomethyl)thiirane
1-Propanethiol, 2,3-epithio-
2,3-Epithio-1-propanethiol

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

AIDS081957 [DBID]
AIDS-081957 [DBID]
BRL 482 [DBID]
BRN 0102465 [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: 182.3±13.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 64.0±19.8 °C
Index of Refraction: 1.598
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.82
ACD/KOC (pH 5.5): 107.28
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 106.88
Polar Surface Area: 64 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 87.8±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.126e+004
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2469 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.654E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -3.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4778
   Biowin6 (MITI Non-Linear Model):   0.4991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7815
 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):  457 Pa (3.43 mm Hg)
  Log Koa (Koawin est  ): 4.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-009 
       Octanol/air (Koa) model:  5.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.37E-007 
       Mackay model           :  5.25E-007 
       Octanol/air (Koa) model:  4.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7979 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.81E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.53
      Log Koc:  1.917 

 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 = 0.199 (BCF = 1.583)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.07  hours   (1.586 days)
    Half-Life from Model Lake :      501.7  hours   (20.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.79  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.941           5.86         1000       
   Water     42.8            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 333 hr

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