ChemSpider 2D Image | Allyl hexyl sulfide | C9H18S

Allyl hexyl sulfide

  • Molecular FormulaC9H18S
  • Average mass158.304 Da
  • Monoisotopic mass158.112915 Da
  • ChemSpider ID5373997

More details:

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

1-(Allylsulfanyl)hexan [German] [ACD/IUPAC Name]
1-(Allylsulfanyl)hexane [ACD/IUPAC Name]
1-(Allylsulfanyl)hexane [French] [ACD/IUPAC Name]
Allyl hexyl sulfide
Hexane, 1-(2-propen-1-ylthio)- [ACD/Index Name]
1-(prop-2-en-1-ylsulfanyl)hexane
18365-70-3 [RN]
Allyl n-hexyl sulfide
ALLYL N-HEXYL SULPHIDE
Hexane,1-(2-propen-1-ylthio)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02390169 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 208.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 68.9±15.4 °C
Index of Refraction: 1.465
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1639.00
ACD/KOC (pH 5.5): 6959.73
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1639.00
ACD/KOC (pH 7.4): 6959.73
Polar Surface Area: 25 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 186.2±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.333  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.33
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1745 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.002E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -0.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7806
   Biowin2 (Non-Linear Model)     :   0.9311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5567
   Biowin6 (MITI Non-Linear Model):   0.6542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3742
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8378
     BioHC Half-Life (days)     :   6.8829

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  40.7 Pa (0.305 mm Hg)
  Log Koa (Koawin est  ): 4.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  2.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-006 
       Mackay model           :  5.9E-006 
       Octanol/air (Koa) model:  1.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8012 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 2.550 (BCF = 354.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00425 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.457  hours
    Half-Life from Model Lake :      121.4  hours   (5.058 days)

 Removal In Wastewater Treatment:
    Total removal:              73.41  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    31.33  percent
    Total to Air:               41.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.753           4.21         1000       
   Water     16.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  3.32            3.24e+003    0          
     Persistence Time: 390 hr

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