ChemSpider 2D Image | 2-Nonanethiol | C9H20S

2-Nonanethiol

  • Molecular FormulaC9H20S
  • Average mass160.320 Da
  • Monoisotopic mass160.128571 Da
  • ChemSpider ID452541

More details:






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

2-Nonanethiol [ACD/Index Name] [ACD/IUPAC Name]
2-Nonanethiol [French] [ACD/IUPAC Name]
2-Nonanthiol [German] [ACD/IUPAC Name]
Nonane-2-thiol
13281-11-3 [RN]
MFCD11198394

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

Density: 0.8±0.1 g/cm3
Boiling Point: 210.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 67.8±18.6 °C
Index of Refraction: 1.451
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2513.91
ACD/KOC (pH 5.5): 9452.90
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2513.26
ACD/KOC (pH 7.4): 9450.49
Polar Surface Area: 39 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 191.5±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.561
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7188 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]:  8.649E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  0.013  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1432  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4818
   Biowin6 (MITI Non-Linear Model):   0.6019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3493
 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):  37.9 Pa (0.284 mm Hg)
  Log Koa (Koawin est  ): 4.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-008 
       Octanol/air (Koa) model:  1.02E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-006 
       Mackay model           :  6.34E-006 
       Octanol/air (Koa) model:  8.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6610 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1445
      Log Koc:  3.160 

 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 = 2.866 (BCF = 734.9)
       log Kow used: 4.63 (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:              93.85  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    41.68  percent
    Total to Air:               51.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.862           4.3          1000       
   Water     16.5            360          1000       
   Soil      74.3            720          1000       
   Sediment  8.39            3.24e+003    0          
     Persistence Time: 372 hr




                    

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