ChemSpider 2D Image | 3-Methyl-2-butenyl acetothioate | C7H12OS

3-Methyl-2-butenyl acetothioate

  • Molecular FormulaC7H12OS
  • Average mass144.235 Da
  • Monoisotopic mass144.060883 Da
  • ChemSpider ID2341612

More details:

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

1851038 [Beilstein]
1Y1&U2SV1 [WLN]
33049-93-3 [RN]
3-Methyl-2-buten-1-yl thiolacetate
3-Methyl-2-butenyl acetothioate
Éthanethioate de S-(3-méthyl-2-butén-1-yle) [French] [ACD/IUPAC Name]
Ethanethioic acid, S-(3-methyl-2-buten-1-yl) ester [ACD/Index Name]
Prenyl thioacetate
S-(3-Methyl-2-buten-1-yl) ethanethioate [ACD/IUPAC Name]
S-(3-Methyl-2-buten-1-yl)-ethanthioat [German] [ACD/IUPAC Name]
More...

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

8UI6K2036L [DBID]
UNII:8UI6K2036L [DBID]
UNII-8UI6K2036L [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 175.0±19.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 53.2±15.0 °C
Index of Refraction: 1.483
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.81
ACD/KOC (pH 5.5): 477.53
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.81
ACD/KOC (pH 7.4): 477.53
Polar Surface Area: 42 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 148.6±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.313  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1486
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5851.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.997E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -2.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6789
   Biowin2 (Non-Linear Model)     :   0.7232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3399
   Biowin6 (MITI Non-Linear Model):   0.2457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  38.3 Pa (0.287 mm Hg)
  Log Koa (Koawin est  ): 4.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-008 
       Octanol/air (Koa) model:  3.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-006 
       Mackay model           :  6.27E-006 
       Octanol/air (Koa) model:  2.56E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1034 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.394 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): 4.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.43
      Log Koc:  1.617 

 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 = 0.862 (BCF = 7.286)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.000201 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.724  hours
    Half-Life from Model Lake :      152.2  hours   (6.343 days)

 Removal In Wastewater Treatment:
    Total removal:              10.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                8.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           0.52         1000       
   Water     32.6            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 278 hr

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