ChemSpider 2D Image | Ethyl 4-[({4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}carbothioyl)amino]benzoate | C23H27FN2O2S

Ethyl 4-[({4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}carbothioyl)amino]benzoate

  • Molecular FormulaC23H27FN2O2S
  • Average mass414.536 Da
  • Monoisotopic mass414.177734 Da
  • ChemSpider ID4464622

More details:

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

4-[({4-[2-(2-Fluorophényl)éthyl]-1-pipéridinyl}carbonothioyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-[2-(2-fluorophenyl)ethyl]-1-piperidinyl]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({4-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonothioyl)amino]benzoate [ACD/IUPAC Name]
Ethyl 4-[({4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}carbothioyl)amino]benzoate
Ethyl-4-[({4-[2-(2-fluorphenyl)ethyl]-1-piperidinyl}carbonothioyl)amino]benzoat [German] [ACD/IUPAC Name]
4-({4-[2-(2-Fluoro-phenyl)-ethyl]-piperidine-1-carbothioyl}-amino)-benzoic acid ethyl ester
ETHYL 4-({4-[2-(2-FLUOROPHENYL)ETHYL]PIPERIDINE-1-CARBOTHIOYL}AMINO)BENZOATE
ethyl 4-[({4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}carbonothioyl)amino]benzoate
ethyl 4-[({4-[2-(2-fluorophenyl)ethyl]piperidyl}thioxomethyl)amino]benzoate
ETHYL 4-{4-[2-(2-FLUOROPHENYL)ETHYL]PIPERIDINE-1-CARBOTHIOYLAMINO}BENZOATE

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

A4040/0172256 [DBID]
ZINC04709731 [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: 523.7±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.6±31.8 °C
Index of Refraction: 1.608
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6713.73
ACD/KOC (pH 5.5): 19095.52
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6713.71
ACD/KOC (pH 7.4): 19095.48
Polar Surface Area: 74 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 340.9±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-008 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):  0.1466
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.302E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -7.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1792
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8873  (months      )
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1673
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9134
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 13.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7933 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.638E+004
      Log Koc:  4.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.022 (BCF = 1.053e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.938E+006  hours   (8.076E+004 days)
    Half-Life from Model Lake : 2.115E+007  hours   (8.811E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0181          2.24         1000       
   Water     2.48            1.44e+003    1000       
   Soil      39.5            2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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