ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 1-piperidinecarbodithioate | C15H19NO2S2

2-(4-Methoxyphenyl)-2-oxoethyl 1-piperidinecarbodithioate

  • Molecular FormulaC15H19NO2S2
  • Average mass309.447 Da
  • Monoisotopic mass309.085724 Da
  • ChemSpider ID294224

More details:

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

1-Pipéridinecarbodithioate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
1-Piperidinecarbodithioic acid, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
2-(4-Methoxyphenyl)-2-oxoethyl 1-piperidinecarbodithioate [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl-1-piperidincarbodithioat [German] [ACD/IUPAC Name]
1-PIPERIDINECARBODITHIOICACID, 2-(4-METHOXYPHENYL)-2-OXOETHYL ESTER
24372-66-5 [RN]
MLS003170712

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

NSC327938 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.4±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±30.4 °C
Index of Refraction: 1.614
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.76
ACD/KOC (pH 5.5): 1188.62
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.76
ACD/KOC (pH 7.4): 1188.64
Polar Surface Area: 87 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 250.5±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-008  (Modified Grain method)
    Subcooled liquid VP: 2.66E-006 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):  239.8
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7368.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8185
   Biowin2 (Non-Linear Model)     :   0.8052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2424
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4132
 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):  0.000355 Pa (2.66E-006 mm Hg)
  Log Koa (Koawin est  ): 10.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.00834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.234 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.4 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2036 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  349.2
      Log Koc:  2.543 

 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 = 0.860 (BCF = 7.246)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+006  hours   (4.522E+004 days)
    Half-Life from Model Lake : 1.184E+007  hours   (4.933E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00899         2.15         1000       
   Water     13              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.389           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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