ChemSpider 2D Image | 2-((3-Methylbut-2-enyl)thio)ethanol | C7H14OS

2-((3-Methylbut-2-enyl)thio)ethanol

  • Molecular FormulaC7H14OS
  • Average mass146.251 Da
  • Monoisotopic mass146.076538 Da
  • ChemSpider ID2286422

More details:

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

2-((3-Methylbut-2-enyl)thio)ethanol
2-[(3-Methyl-2-buten-1-yl)sulfanyl]ethanol [ACD/IUPAC Name]
2-[(3-Methyl-2-buten-1-yl)sulfanyl]ethanol [German] [ACD/IUPAC Name]
2-[(3-Méthyl-2-butén-1-yl)sulfanyl]éthanol [French] [ACD/IUPAC Name]
2-[(3-Methyl-2-buten-1-yl)thio]ethanol
279-887-3 [EINECS]
82010-92-2 [RN]
Ethanol, 2-[(3-methyl-2-buten-1-yl)thio]- [ACD/Index Name]
2-[(3-methylbut-2-enyl)thio]ethanol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 242.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.7±6.0 kJ/mol
Flash Point: 118.5±19.1 °C
Index of Refraction: 1.501
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.36
ACD/KOC (pH 5.5): 268.43
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.36
ACD/KOC (pH 7.4): 268.43
Polar Surface Area: 46 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 149.0±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00756  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2518
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8580 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.8859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5934
   Biowin6 (MITI Non-Linear Model):   0.6601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8141
 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):  0.951 Pa (0.00713 mm Hg)
  Log Koa (Koawin est  ): 7.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  2.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  0.00022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.2789 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.175 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.7
      Log Koc:  1.375 

 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 = 0.648 (BCF = 4.449)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5758  hours   (239.9 days)
    Half-Life from Model Lake : 6.291E+004  hours   (2621 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0609          0.503        1000       
   Water     34.9            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.0976          3.24e+003    0          
     Persistence Time: 401 hr

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