ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-3,5-dimethyl-1-piperidinecarboxamide | C14H18Cl2N2O

N-(3,4-Dichlorophenyl)-3,5-dimethyl-1-piperidinecarboxamide

  • Molecular FormulaC14H18Cl2N2O
  • Average mass301.211 Da
  • Monoisotopic mass300.079620 Da
  • ChemSpider ID2204131

More details:

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

1-Piperidinecarboxamide, N-(3,4-dichlorophenyl)-3,5-dimethyl- [ACD/Index Name]
N-(3,4-Dichlorophenyl)-3,5-dimethyl-1-piperidinecarboxamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-3,5-diméthyl-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-3,5-dimethyl-1-piperidincarboxamid [German] [ACD/IUPAC Name]
(3S,5R)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
3,5-Dimethyl-piperidine-1-carboxylic acid (3,4-dichloro-phenyl)-amide
438028-79-6 [RN]
AC1MG5GX
AGN-PC-0JWUOU
AKOS001031276
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40385153 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 451.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 226.9±28.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1146.52
    ACD/KOC (pH 5.5): 5388.95
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1146.40
    ACD/KOC (pH 7.4): 5388.39
    Polar Surface Area: 32 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 240.0±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.8397
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -7.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2393
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1203  (months      )
   Biowin4 (Primary Survey Model) :   3.0825  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0621
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6950
 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):  0.000547 Pa (4.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  0.459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7995 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2729
      Log Koc:  3.436 

 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 = 3.049 (BCF = 1119)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+006  hours   (4.369E+004 days)
    Half-Life from Model Lake : 1.144E+007  hours   (4.767E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00476         9.58         1000       
   Water     6.71            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.4            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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