ChemSpider 2D Image | 2,2-Dimethyl-3-sulfanyl-1-propanol | C5H12OS

2,2-Dimethyl-3-sulfanyl-1-propanol

  • Molecular FormulaC5H12OS
  • Average mass120.213 Da
  • Monoisotopic mass120.060883 Da
  • ChemSpider ID294025

More details:

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

1-Propanol, 3-mercapto-2,2-dimethyl- [ACD/Index Name]
2,2-Dimethyl-3-sulfanyl-1-propanol [ACD/IUPAC Name]
2,2-Dimethyl-3-sulfanyl-1-propanol [German] [ACD/IUPAC Name]
2,2-Diméthyl-3-sulfanyl-1-propanol [French] [ACD/IUPAC Name]
15718-66-8 [RN]
1-PROPANOL,3-MERCAPTO-2,2-DIMETHYL-
2,2-Dimethyl-3-sulfanylpropan-1-ol
MFCD31665035

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

NSC326767 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 190.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.6±6.0 kJ/mol
Flash Point: 68.8±22.6 °C
Index of Refraction: 1.476
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.26
ACD/KOC (pH 5.5): 114.27
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.26
ACD/KOC (pH 7.4): 114.10
Polar Surface Area: 59 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 122.7±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.014e+004
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-007  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -4.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6651
   Biowin2 (Non-Linear Model)     :   0.6674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8814  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6829
   Biowin6 (MITI Non-Linear Model):   0.7952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5275
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16 Pa (0.12 mm Hg)
  Log Koa (Koawin est  ): 6.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E-007 
       Octanol/air (Koa) model:  2.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-006 
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  2.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9562 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.806
      Log Koc:  0.764 

 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 = 0.197 (BCF = 1.573)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5632  hours   (234.7 days)
    Half-Life from Model Lake : 6.153E+004  hours   (2564 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.559           5.58         1000       
   Water     40.4            360          1000       
   Soil      59              720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 400 hr

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