ChemSpider 2D Image | 1-{[2-(Allyloxy)ethyl]sulfanyl}butane | C9H18OS

1-{[2-(Allyloxy)ethyl]sulfanyl}butane

  • Molecular FormulaC9H18OS
  • Average mass174.304 Da
  • Monoisotopic mass174.107834 Da
  • ChemSpider ID2592447

More details:

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

1-{[2-(Allyloxy)ethyl]sulfanyl}butan [German] [ACD/IUPAC Name]
1-{[2-(Allyloxy)ethyl]sulfanyl}butane [ACD/IUPAC Name]
1-{[2-(Allyloxy)éthyl]sulfanyl}butane [French] [ACD/IUPAC Name]
Butane, 1-[[2-(2-propen-1-yloxy)ethyl]thio]- [ACD/Index Name]
1-(2-butylthioethoxy)prop-2-ene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 233.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 95.2±22.6 °C
Index of Refraction: 1.465
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.86
ACD/KOC (pH 5.5): 1493.27
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.86
ACD/KOC (pH 7.4): 1493.27
Polar Surface Area: 35 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 192.5±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  172.7
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-005  atm-m3/mole
   Group Method:   9.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -2.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4256
   Biowin2 (Non-Linear Model)     :   0.2588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1037  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5105
   Biowin6 (MITI Non-Linear Model):   0.5171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1169
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 5.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.8933 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 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): 1.17E-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 = 1.582 (BCF = 38.21)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      86.38  hours   (3.599 days)
    Half-Life from Model Lake :       1053  hours   (43.88 days)

 Removal In Wastewater Treatment:
    Total removal:               5.84  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.23  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.306           2.88         1000       
   Water     25.2            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.391           3.24e+003    0          
     Persistence Time: 451 hr

Click to predict properties on the Chemicalize site


Advertisement