ChemSpider 2D Image | 2-Methoxy-5-(piperidin-1-ylcarbothioyl)phenyl 3-methylbenzoate | C21H23NO3S

2-Methoxy-5-(piperidin-1-ylcarbothioyl)phenyl 3-methylbenzoate

  • Molecular FormulaC21H23NO3S
  • Average mass369.477 Da
  • Monoisotopic mass369.139862 Da
  • ChemSpider ID958808

More details:

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

2-Methoxy-5-(1-piperidinylcarbonothioyl)phenyl 3-methylbenzoate [ACD/IUPAC Name]
2-Methoxy-5-(1-piperidinylcarbonothioyl)phenyl-3-methylbenzoat [German] [ACD/IUPAC Name]
2-Methoxy-5-(piperidin-1-ylcarbothioyl)phenyl 3-methylbenzoate
3-Méthylbenzoate de 2-méthoxy-5-(1-pipéridinylcarbonothioyl)phényle [French] [ACD/IUPAC Name]
3-Methyl-benzoic acid 2-methoxy-5-(piperidine-1-carbothioyl)-phenyl ester
Benzoic acid, 3-methyl-, 2-methoxy-5-(1-piperidinylthioxomethyl)phenyl ester [ACD/Index Name]
[2-methoxy-5-(piperidine-1-carbothioyl)phenyl] 3-methylbenzoate
2-methoxy-5-(1-piperidinylcarbothioyl)phenyl 3-methylbenzoate
2-methoxy-5-(piperidin-1-ylcarbonothioyl)phenyl 3-methylbenzoate
2-methoxy-5-(piperidine-1-carbonothioyl)phenyl 3-methylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1727/0073494 [DBID]
AG-205/11370243 [DBID]
BAS 00607735 [DBID]
EU-0085013 [DBID]
ZINC00866310 [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: 549.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.2±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 106.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2649.91
    ACD/KOC (pH 5.5): 9816.09
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2650.05
    ACD/KOC (pH 7.4): 9816.60
    Polar Surface Area: 71 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 306.1±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  1.193
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.765E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -7.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1426
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4766
   Biowin6 (MITI Non-Linear Model):   0.2431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1013
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  4.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7004 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.027E+004
      Log Koc:  4.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.496E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.143  days   
  Kb Half-Life at pH 7:     321.427  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.452 (BCF = 2832)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.714E+006  hours   (1.548E+005 days)
    Half-Life from Model Lake : 4.052E+007  hours   (1.688E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.013           2.26         1000       
   Water     6.52            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  33.6            8.1e+003     0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


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