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ChemSpider 2D Image | S-(2-Methyl-2-propanyl) 4-pentenethioate | C9H16OS

S-(2-Methyl-2-propanyl) 4-pentenethioate

  • Molecular FormulaC9H16OS
  • Average mass172.288 Da
  • Monoisotopic mass172.092178 Da
  • ChemSpider ID282313

More details:

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

4-Pentènethioate de S-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
4-Pentenethioic acid, S-(1,1-dimethylethyl) ester [ACD/Index Name]
S-(2-Methyl-2-propanyl) 4-pentenethioate [ACD/IUPAC Name]
S-(2-Methyl-2-propanyl)-4-pententhioat [German] [ACD/IUPAC Name]
61540-14-5 [RN]
S-tert-Butyl pent-4-enethioate

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

NSC259922 [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: 213.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 72.3±15.0 °C
Index of Refraction: 1.473
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.40
ACD/KOC (pH 5.5): 1687.46
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.40
ACD/KOC (pH 7.4): 1687.46
Polar Surface Area: 42 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 183.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  191.4
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -1.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4816
   Biowin2 (Non-Linear Model)     :   0.2385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3858
   Biowin6 (MITI Non-Linear Model):   0.2599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0945
 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):  16.1 Pa (0.121 mm Hg)
  Log Koa (Koawin est  ): 4.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-006 
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3061 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.973 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
   Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.3
      Log Koc:  2.058 

 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 = 1.550 (BCF = 35.52)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000255 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.353  hours
    Half-Life from Model Lake :      157.5  hours   (6.565 days)

 Removal In Wastewater Treatment:
    Total removal:              15.11  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.64  percent
    Total to Air:               10.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.595           5.9          1000       
   Water     15.7            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.3             8.1e+003     0          
     Persistence Time: 736 hr

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