ChemSpider 2D Image | MFCD00039654 | C8H18S

MFCD00039654

  • Molecular FormulaC8H18S
  • Average mass146.294 Da
  • Monoisotopic mass146.112915 Da
  • ChemSpider ID99613

More details:

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

1-Hexanethiol, 2-ethyl- [ACD/Index Name]
230-854-1 [EINECS]
2-Ethyl-1-hexanethiol [ACD/IUPAC Name]
2-Éthyl-1-hexanethiol [French] [ACD/IUPAC Name]
2-Ethyl-1-hexanthiol [German] [ACD/IUPAC Name]
2-Ethylhexane-1-thiol
2-Ethylhexanethiol
2-Ethylhexylmercaptan
7341-17-5 [RN]
MFCD00039654
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9M9TA4S7BL [DBID]
UNII:9M9TA4S7BL [DBID]
669148_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 188.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 55.7±18.6 °C
Index of Refraction: 1.449
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 698.96
ACD/KOC (pH 5.5): 3781.44
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.16
ACD/KOC (pH 7.4): 3777.16
Polar Surface Area: 39 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 175.0±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.843  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.93
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-002  atm-m3/mole
   Group Method:   2.81E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.077E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -0.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.5960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3233
 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):  102 Pa (0.766 mm Hg)
  Log Koa (Koawin est  ): 4.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-008 
       Octanol/air (Koa) model:  4.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-006 
       Mackay model           :  2.35E-006 
       Octanol/air (Koa) model:  3.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5292 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  859.8
      Log Koc:  2.934 

 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 = 2.488 (BCF = 307.7)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.0281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.259  hours
    Half-Life from Model Lake :      115.2  hours   (4.798 days)

 Removal In Wastewater Treatment:
    Total removal:              93.16  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    22.93  percent
    Total to Air:               70.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            5.08         1000       
   Water     23.6            360          1000       
   Soil      70.7            720          1000       
   Sediment  4.07            3.24e+003    0          
     Persistence Time: 261 hr

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