ChemSpider 2D Image | N-(3-Chloro-4-methoxyphenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide | C14H19ClN2O4S

N-(3-Chloro-4-methoxyphenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide

  • Molecular FormulaC14H19ClN2O4S
  • Average mass346.830 Da
  • Monoisotopic mass346.075409 Da
  • ChemSpider ID781914

More details:

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

4-Piperidinecarboxamide, N-(3-chloro-4-methoxyphenyl)-1-(methylsulfonyl)- [ACD/Index Name]
N-(3-Chlor-4-methoxyphenyl)-1-(methylsulfonyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methoxyphenyl)-1-(methylsulfonyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthoxyphényl)-1-(méthylsulfonyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-Methanesulfonyl-piperidine-4-carboxylic acid (3-chloro-4-methoxy-phenyl)-amide
693814-66-3 [RN]
N-(3-chloro-4-methoxyphenyl)-1-(methylsulfonyl)piperidine-4-carboxamide
N-(3-CHLORO-4-METHOXYPHENYL)-1-METHANESULFONYLPIPERIDINE-4-CARBOXAMIDE
N-(3-chloro-4-methoxyphenyl)-1-methylsulfonylpiperidine-4-carboxamide

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

BAS 06057965 [DBID]
MLS000123901 [DBID]
SMR000124419 [DBID]
ZINC00470762 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.592
    Molar Refractivity: 84.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.20
    ACD/KOC (pH 5.5): 299.19
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.20
    ACD/KOC (pH 7.4): 299.20
    Polar Surface Area: 84 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 56.7±5.0 dyne/cm
    Molar Volume: 250.6±5.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  159.5
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2590.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.750E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -11.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7421
   Biowin2 (Non-Linear Model)     :   0.7326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1138  (months      )
   Biowin4 (Primary Survey Model) :   3.4646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8421
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9760 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  530.4
      Log Koc:  2.725 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.627)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+010  hours   (1.177E+009 days)
    Half-Life from Model Lake : 3.082E+011  hours   (1.284E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.1e-005        6.12         1000       
   Water     25.8            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement