ChemSpider 2D Image | 4-Chloro-N-(4-chlorobenzyl)-N-(2,6-dioxo-1-piperidinyl)benzamide | C19H16Cl2N2O3

4-Chloro-N-(4-chlorobenzyl)-N-(2,6-dioxo-1-piperidinyl)benzamide

  • Molecular FormulaC19H16Cl2N2O3
  • Average mass391.248 Da
  • Monoisotopic mass390.053802 Da
  • ChemSpider ID1674705

More details:

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

4-Chlor-N-(4-chlorbenzyl)-N-(2,6-dioxo-1-piperidinyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(4-chlorobenzyl)-N-(2,6-dioxo-1-piperidinyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(4-chlorobenzyl)-N-(2,6-dioxo-1-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[(4-chlorophenyl)methyl]-N-(2,6-dioxo-1-piperidinyl)- [ACD/Index Name]
4-chloro-N-(4-chlorobenzyl)-N-(2,6-dioxopiperidin-1-yl)benzamide
4-Chloro-N-(4-chloro-benzyl)-N-(2,6-dioxo-piperidin-1-yl)-benzamide
4-chloro-N-[(4-chlorophenyl)methyl]-N-(2,6-dioxopiperidin-1-yl)benzamide
838248-56-9 [RN]

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

ZINC02886208 [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: 539.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 280.2±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 99.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 78.09
    ACD/KOC (pH 5.5): 787.67
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 78.09
    ACD/KOC (pH 7.4): 787.67
    Polar Surface Area: 58 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 271.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 7.96E-011 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):  6.556
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1964
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9213  (months      )
   Biowin4 (Primary Survey Model) :   2.9526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3703
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0993
 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):  1.06E-008 Pa (7.96E-011 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  283 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1167 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+004
      Log Koc:  4.298 

 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 = 1.756 (BCF = 56.96)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+011  hours   (5.502E+009 days)
    Half-Life from Model Lake : 1.441E+012  hours   (6.002E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000855        6.1          1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.396           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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