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ChemSpider 2D Image | MFCD00059963 | C9H20S

MFCD00059963

  • Molecular FormulaC9H20S
  • Average mass160.320 Da
  • Monoisotopic mass160.128571 Da
  • ChemSpider ID453750

More details:

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

246-896-9 [EINECS]
25360-10-5 [RN]
2-Methyl-2-octanethiol [ACD/IUPAC Name]
2-Méthyl-2-octanethiol [French] [ACD/IUPAC Name]
2-Methyl-2-octanthiol [German] [ACD/IUPAC Name]
2-Methyloctane-2-thiol
2-Octanethiol, 2-methyl- [ACD/Index Name]
MFCD00059963
tert-Nonanethiol
Tert-nonyl mercaptan
More...

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

168S427F21 [DBID]
UNII:168S427F21 [DBID]
171034_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: 195.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 59.8±18.6 °C
Index of Refraction: 1.452
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1549.69
ACD/KOC (pH 5.5): 6686.15
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1549.52
ACD/KOC (pH 7.4): 6685.38
Polar Surface Area: 39 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 191.2±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.653  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -43.15 deg C
    BP  (exp database):  188 deg C
    VP  (exp database):  5.32E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.141
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  0.013  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5957
   Biowin2 (Non-Linear Model)     :   0.7011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9311  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5511
   Biowin6 (MITI Non-Linear Model):   0.6230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0754
 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):  70.9 Pa (0.532 mm Hg)
  Log Koa (Koawin est  ): 4.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-008 
       Octanol/air (Koa) model:  9.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-006 
       Mackay model           :  3.38E-006 
       Octanol/air (Koa) model:  7.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8029 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1118
      Log Koc:  3.049 

 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 = 2.837 (BCF = 687.5)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.0252 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.321  hours
    Half-Life from Model Lake :      120.6  hours   (5.024 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    40.14  percent
    Total to Air:               53.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            6.45         1000       
   Water     16.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  7.82            3.24e+003    0          
     Persistence Time: 365 hr

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