ChemSpider 2D Image | Neopentyl mercaptan | C5H12S

Neopentyl mercaptan

  • Molecular FormulaC5H12S
  • Average mass104.214 Da
  • Monoisotopic mass104.065971 Da
  • ChemSpider ID66901

More details:

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

1679-08-9 [RN]
1-Propanethiol, 2,2-dimethyl- [ACD/Index Name]
2,2-Dimethyl-1-propanethiol [ACD/IUPAC Name]
2,2-Diméthyl-1-propanethiol [French] [ACD/IUPAC Name]
2,2-Dimethyl-1-propanthiol [German] [ACD/IUPAC Name]
2,2-Dimethylpropane-1-thiol
2,2-dimethylpropanethiol
216-842-9 [EINECS]
Neopentyl mercaptan
1-Propanethiol,2,2-dimethyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 96.6±8.0 °C at 760 mmHg
Vapour Pressure: 49.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: 5.0±18.6 °C
Index of Refraction: 1.441
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.48
ACD/KOC (pH 5.5): 592.65
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.45
ACD/KOC (pH 7.4): 592.26
Polar Surface Area: 39 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 125.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  645.2
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  633.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-003  atm-m3/mole
   Group Method:   9.96E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.802E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -0.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5140
   Biowin2 (Non-Linear Model)     :   0.4516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5204
   Biowin6 (MITI Non-Linear Model):   0.5996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  3.43E+003 Pa (25.7 mm Hg)
  Log Koa (Koawin est  ): 3.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-010 
       Octanol/air (Koa) model:  3.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-008 
       Mackay model           :  7E-008 
       Octanol/air (Koa) model:  2.52E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9626 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.08E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.325 (BCF = 21.12)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.102  hours
    Half-Life from Model Lake :      97.62  hours   (4.067 days)

 Removal In Wastewater Treatment:
    Total removal:              79.81  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:               78.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.18            6.12         1000       
   Water     60.6            360          1000       
   Soil      32.7            720          1000       
   Sediment  0.523           3.24e+003    0          
     Persistence Time: 103 hr

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