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ChemSpider 2D Image | S-Isopropyl thiosenecioate | C8H14OS

S-Isopropyl thiosenecioate

  • Molecular FormulaC8H14OS
  • Average mass158.261 Da
  • Monoisotopic mass158.076538 Da
  • ChemSpider ID106035

More details:

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

1Y1&U1VSY1&1 [WLN]
251-966-7 [EINECS]
2-Butenethioic acid, 3-methyl-, S-(1-methylethyl) ester [ACD/Index Name]
34365-79-2 [RN]
3-Méthyl-2-butènethioate de S-isopropyle [French] [ACD/IUPAC Name]
ISOPROPYL 3-METHYLTHIO-2-BUTENOATE
S-(1-Methylethyl) 3-methyl-2-butenethioate
S-(1-Methylethyl) 3-methyl-2-butenethioate
S-1-Methylethyl 3-methylbut-2-enethioate
S-Isopropyl 3-methyl-2-butenethioate [ACD/IUPAC Name]
More...

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

NZT1CT5W8U [DBID]
UNII:NZT1CT5W8U [DBID]
UNII-NZT1CT5W8U [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: 231.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 87.8±11.7 °C
Index of Refraction: 1.480
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.30
ACD/KOC (pH 5.5): 817.82
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.30
ACD/KOC (pH 7.4): 817.82
Polar Surface Area: 42 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 165.5±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.211  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  258.3
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3124.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -2.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6722
   Biowin2 (Non-Linear Model)     :   0.6817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8494  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1985
   Biowin6 (MITI Non-Linear Model):   0.1154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2784
 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):  26 Pa (0.195 mm Hg)
  Log Koa (Koawin est  ): 5.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  2.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-006 
       Mackay model           :  9.23E-006 
       Octanol/air (Koa) model:  2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9756 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.1
      Log Koc:  1.827 

 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 = 1.492 (BCF = 31.05)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000142 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.471  hours
    Half-Life from Model Lake :      176.1  hours   (7.336 days)

 Removal In Wastewater Treatment:
    Total removal:              10.84  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  percent
    Total to Air:                6.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           2.36         1000       
   Water     22.4            360          1000       
   Soil      77              720          1000       
   Sediment  0.284           3.24e+003    0          
     Persistence Time: 400 hr

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