ChemSpider 2D Image | (2R,3R)-3,4-Dimethyl-2,3-dihydro-2-thiophenethiol | C6H10S2

(2R,3R)-3,4-Dimethyl-2,3-dihydro-2-thiophenethiol

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID4936622

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-3,4-Dimethyl-2,3-dihydro-2-thiophenethiol [ACD/IUPAC Name]
(2R,3R)-3,4-Diméthyl-2,3-dihydro-2-thiophènethiol [French] [ACD/IUPAC Name]
(2R,3R)-3,4-Dimethyl-2,3-dihydro-2-thiophenthiol [German] [ACD/IUPAC Name]
2-Thiophenethiol, 2,3-dihydro-3,4-dimethyl-, (2R,3R)- [ACD/Index Name]
Thiophene, 2,3-dihydro-3,4-dimethyl-2-mercapto, anty

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

Density: 1.1±0.1 g/cm3
Boiling Point: 227.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 91.1±27.3 °C
Index of Refraction: 1.570
Molar Refractivity: 43.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.96
ACD/KOC (pH 5.5): 636.26
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.16
ACD/KOC (pH 7.4): 616.50
Polar Surface Area: 64 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 131.9±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.195  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  379.3
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.894E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -2.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3089
   Biowin6 (MITI Non-Linear Model):   0.1314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6823
 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):  24 Pa (0.18 mm Hg)
  Log Koa (Koawin est  ): 5.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-007 
       Octanol/air (Koa) model:  2.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-006 
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  2.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.8434 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 7.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.2
      Log Koc:  2.599 

 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 = 1.389 (BCF = 24.51)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.556  hours
    Half-Life from Model Lake :      183.8  hours   (7.66 days)

 Removal In Wastewater Treatment:
    Total removal:               9.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                5.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           0.901        1000       
   Water     23.6            360          1000       
   Soil      76              720          1000       
   Sediment  0.233           3.24e+003    0          
     Persistence Time: 397 hr

Click to predict properties on the Chemicalize site


Advertisement