ChemSpider 2D Image | ethyl 1-[(4-butylanilino)carbothioyl]piperidine-4-carboxylate | C19H28N2O2S

ethyl 1-[(4-butylanilino)carbothioyl]piperidine-4-carboxylate

  • Molecular FormulaC19H28N2O2S
  • Average mass348.503 Da
  • Monoisotopic mass348.187134 Da
  • ChemSpider ID1636710

More details:

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

1-[(4-Butylphényl)carbamothioyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[(4-butylphenyl)amino]thioxomethyl]-, ethyl ester [ACD/Index Name]
ethyl 1-[(4-butylanilino)carbothioyl]piperidine-4-carboxylate
Ethyl 1-[(4-butylphenyl)carbamothioyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(4-butylphenyl)carbamothioyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(4-Butyl-phenylthiocarbamoyl)-piperidine-4-carboxylic acid ethyl ester
301177-26-4 [RN]
ethyl 1-((4-butylphenyl)carbamothioyl)piperidine-4-carboxylate
ethyl 1-[(4-butylphenyl)carbamothioyl]piperidine-4-carboxylate
ethyl 1-{[(4-butylphenyl)amino]carbonothioyl}-4-piperidinecarboxylate

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

Maybridge1_006418 [DBID]
ZINC02835732 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.1±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 772.49
    ACD/KOC (pH 5.5): 4062.14
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 772.49
    ACD/KOC (pH 7.4): 4062.14
    Polar Surface Area: 74 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 303.9±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 7.24E-007 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):  3.681
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -6.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1291
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3633
   Biowin6 (MITI Non-Linear Model):   0.1540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9030
 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):  9.65E-005 Pa (7.24E-007 mm Hg)
  Log Koa (Koawin est  ): 11.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.529 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6145 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2372
      Log Koc:  3.375 

 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 = 3.126 (BCF = 1336)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.088E+005  hours   (1.286E+004 days)
    Half-Life from Model Lake : 3.368E+006  hours   (1.404E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0271          1.73         1000       
   Water     10              900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  21.5            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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