ChemSpider 2D Image | Ethyl 1-[(3,5-dimethylphenyl)carbamothioyl]-3-piperidinecarboxylate | C17H24N2O2S

Ethyl 1-[(3,5-dimethylphenyl)carbamothioyl]-3-piperidinecarboxylate

  • Molecular FormulaC17H24N2O2S
  • Average mass320.450 Da
  • Monoisotopic mass320.155853 Da
  • ChemSpider ID2997149

More details:

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

1-[(3,5-Diméthylphényl)carbamothioyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[[(3,5-dimethylphenyl)amino]thioxomethyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(3,5-dimethylphenyl)carbamothioyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(3,5-dimethylphenyl)carbamothioyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-phenylthiocarbamoyl)-piperidine-3-carboxylic acid ethyl ester
516459-47-5 [RN]
AC1MXNI8
AGN-PC-0JXSVC
CHEMBL1556651
ethyl (3S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42034868 [DBID]
MLS000545148 [DBID]
SMR000164009 [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: 421.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.9±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 144.58
    ACD/KOC (pH 5.5): 1224.07
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 144.58
    ACD/KOC (pH 7.4): 1224.07
    Polar Surface Area: 74 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 270.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-008  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  33.46
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0887
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4779
   Biowin6 (MITI Non-Linear Model):   0.2399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0840
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.0377 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.280 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  584.6
      Log Koc:  2.767 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.413 (BCF = 258.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.276E+005  hours   (2.615E+004 days)
    Half-Life from Model Lake : 6.847E+006  hours   (2.853E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0115          0.876        1000       
   Water     12.7            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  3.3             8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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