ChemSpider 2D Image | 5-[(3-Chloro-2,2-dimethylpropanoyl)amino]-N-(3-methoxypropyl)-2-(4-methyl-1-piperidinyl)benzamide | C22H34ClN3O3

5-[(3-Chloro-2,2-dimethylpropanoyl)amino]-N-(3-methoxypropyl)-2-(4-methyl-1-piperidinyl)benzamide

  • Molecular FormulaC22H34ClN3O3
  • Average mass423.977 Da
  • Monoisotopic mass423.228882 Da
  • ChemSpider ID4357846

More details:

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

5-[(3-Chlor-2,2-dimethylpropanoyl)amino]-N-(3-methoxypropyl)-2-(4-methyl-1-piperidinyl)benzamid [German] [ACD/IUPAC Name]
5-[(3-Chloro-2,2-dimethylpropanoyl)amino]-N-(3-methoxypropyl)-2-(4-methyl-1-piperidinyl)benzamide [ACD/IUPAC Name]
5-[(3-Chloro-2,2-diméthylpropanoyl)amino]-N-(3-méthoxypropyl)-2-(4-méthyl-1-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-[(3-chloro-2,2-dimethyl-1-oxopropyl)amino]-N-(3-methoxypropyl)-2-(4-methyl-1-piperidinyl)- [ACD/Index Name]

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

ZINC04417771 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 607.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.2±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 115.43
ACD/KOC (pH 5.5): 912.70
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.52
ACD/KOC (pH 7.4): 1443.21
Polar Surface Area: 71 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 372.0±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-014  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.2026
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -12.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1181
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5050  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0047
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9219
 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):  4.01E-009 Pa (3.01E-011 mm Hg)
  Log Koa (Koawin est  ): 17.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  748 
       Octanol/air (Koa) model:  9.64E+004 
   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 = 121.6974 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 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    :  3349
      Log Koc:  3.525 

 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 = 2.934 (BCF = 858.4)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.687E+011  hours   (1.536E+010 days)
    Half-Life from Model Lake : 4.022E+012  hours   (1.676E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000269        2.11         1000       
   Water     3.35            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  8.59            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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