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Search term: MF = 'C_{16}H_{22}N_{2}O_{3}S'
ChemSpider 2D Image | ethyl 1-[(2-methoxyanilino)carbothioyl]piperidine-4-carboxylate | C16H22N2O3S

ethyl 1-[(2-methoxyanilino)carbothioyl]piperidine-4-carboxylate

  • Molecular FormulaC16H22N2O3S
  • Average mass322.422 Da
  • Monoisotopic mass322.135101 Da
  • ChemSpider ID611728

More details:

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

1-[(2-Méthoxyphényl)carbamothioyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[(2-methoxyphenyl)amino]thioxomethyl]-, ethyl ester [ACD/Index Name]
ethyl 1-[(2-methoxyanilino)carbothioyl]piperidine-4-carboxylate
Ethyl 1-[(2-methoxyphenyl)carbamothioyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(2-methoxyphenyl)carbamothioyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(2-Methoxy-phenylthiocarbamoyl)-piperidine-4-carboxylic acid ethyl ester
301177-25-3 [RN]
ethyl 1-((2-methoxyphenyl)carbamothioyl)piperidine-4-carboxylate
ethyl 1-[(2-methoxyphenyl)carbamothioyl]piperidine-4-carboxylate
ethyl 1-{[(2-methoxyphenyl)amino]carbonothioyl}-4-piperidinecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00083251 [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: 429.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.2±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.97
    ACD/KOC (pH 5.5): 358.16
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.97
    ACD/KOC (pH 7.4): 358.16
    Polar Surface Area: 83 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 262.1±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  239.1
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -8.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1103
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8941  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5930
   Biowin6 (MITI Non-Linear Model):   0.4105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3374
 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):  0.000351 Pa (2.63E-006 mm Hg)
  Log Koa (Koawin est  ): 11.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00856 
       Octanol/air (Koa) model:  0.0794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.236 
       Mackay model           :  0.406 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.4948 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.9
      Log Koc:  2.209 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.632 (BCF = 42.87)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+007  hours   (5.408E+005 days)
    Half-Life from Model Lake : 1.416E+008  hours   (5.9E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000854        1.97         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.312           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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