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Search term: MF = 'C_{10}H_{17}NO_{2}S_{2}'
ChemSpider 2D Image | Methyl 3-[(1-piperidinylcarbonothioyl)sulfanyl]propanoate | C10H17NO2S2

Methyl 3-[(1-piperidinylcarbonothioyl)sulfanyl]propanoate

  • Molecular FormulaC10H17NO2S2
  • Average mass247.378 Da
  • Monoisotopic mass247.070068 Da
  • ChemSpider ID9761606

More details:

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

3-[(1-Pipéridinylcarbonothioyl)sulfanyl]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(1-piperidinylcarbonothioyl)sulfanyl]propanoate [ACD/IUPAC Name]
Methyl-3-[(1-piperidinylcarbonothioyl)sulfanyl]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-[(1-piperidinylthioxomethyl)thio]-, methyl ester [ACD/Index Name]
32750-90-6 [RN]
methyl 3-(piperidine-1-carbothioylsulfanyl)propanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 349.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 164.9±28.4 °C
Index of Refraction: 1.570
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.68
ACD/KOC (pH 5.5): 260.86
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.68
ACD/KOC (pH 7.4): 260.87
Polar Surface Area: 87 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 203.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00024 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3125
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0812e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -4.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4743
   Biowin6 (MITI Non-Linear Model):   0.5770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3803
 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):  0.032 Pa (0.00024 mm Hg)
  Log Koa (Koawin est  ): 7.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E-005 
       Octanol/air (Koa) model:  2.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00337 
       Mackay model           :  0.00744 
       Octanol/air (Koa) model:  0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.8417 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.12
      Log Koc:  1.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.015 (BCF = 10.34)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2419  hours   (100.8 days)
    Half-Life from Model Lake : 2.652E+004  hours   (1105 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           2.5          1000       
   Water     26.8            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 874 hr

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