ChemSpider 2D Image | Ethyl 4-{[(3-methylpiperidin-1-yl)carbothioyl]amino}benzoate | C16H22N2O2S

Ethyl 4-{[(3-methylpiperidin-1-yl)carbothioyl]amino}benzoate

  • Molecular FormulaC16H22N2O2S
  • Average mass306.423 Da
  • Monoisotopic mass306.140198 Da
  • ChemSpider ID2219799

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

4-{[(3-Méthyl-1-pipéridinyl)carbonothioyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(3-methyl-1-piperidinyl)thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(3-methyl-1-piperidinyl)carbonothioyl]amino}benzoate [ACD/IUPAC Name]
Ethyl 4-{[(3-methylpiperidin-1-yl)carbothioyl]amino}benzoate
Ethyl-4-{[(3-methyl-1-piperidinyl)carbonothioyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[(3-Methyl-piperidine-1-carbothioyl)-amino]-benzoic acid ethyl ester
479514-42-6 [RN]
AC1MH5QS
AGN-PC-0JXSVP
CHEMBL1334413
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42034974 [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: 417.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.4±29.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 210.26
    ACD/KOC (pH 5.5): 1600.42
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.26
    ACD/KOC (pH 7.4): 1600.42
    Polar Surface Area: 74 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 258.4±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-007  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  74.31
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.237E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -6.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9860
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8400  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4454
   Biowin6 (MITI Non-Linear Model):   0.2274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5154
 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):  0.000692 Pa (5.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7480 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  360.9
      Log Koc:  2.557 

 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 = 2.175 (BCF = 149.6)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.083E+005  hours   (8680 days)
    Half-Life from Model Lake : 2.273E+006  hours   (9.469E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0299          2.36         1000       
   Water     13.2            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  1.64            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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