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Search term: MF = 'C_{9}H_{20}OS'
ChemSpider 2D Image | 2-(Heptyloxy)ethanethiol | C9H20OS

2-(Heptyloxy)ethanethiol

  • Molecular FormulaC9H20OS
  • Average mass176.320 Da
  • Monoisotopic mass176.123489 Da
  • ChemSpider ID3407842

More details:

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

2-(Heptyloxy)ethanethiol [ACD/IUPAC Name]
2-(Heptyloxy)éthanethiol [French] [ACD/IUPAC Name]
2-(Heptyloxy)ethanthiol [German] [ACD/IUPAC Name]
Ethanethiol, 2-(heptyloxy)- [ACD/Index Name]
2-heptyloxyethane-1-thiol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 226.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 90.9±22.6 °C
Index of Refraction: 1.453
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 651.48
ACD/KOC (pH 5.5): 3595.73
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.36
ACD/KOC (pH 7.4): 3578.47
Polar Surface Area: 48 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 197.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0626  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  65.13
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-004  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.230E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -2.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4247
   Biowin2 (Non-Linear Model)     :   0.2534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0992  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5848
   Biowin6 (MITI Non-Linear Model):   0.6865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3895
 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):  7.92 Pa (0.0594 mm Hg)
  Log Koa (Koawin est  ): 5.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-007 
       Octanol/air (Koa) model:  7.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-005 
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  6.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5899 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 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 = 1.955 (BCF = 90.21)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.32  hours
    Half-Life from Model Lake :      365.7  hours   (15.24 days)

 Removal In Wastewater Treatment:
    Total removal:              13.52  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.66  percent
    Total to Air:                1.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           3.15         1000       
   Water     23              360          1000       
   Soil      75.7            720          1000       
   Sediment  0.924           3.24e+003    0          
     Persistence Time: 450 hr

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