ChemSpider 2D Image | 3-[2-(2,4-Dichlorophenyl)ethoxy]-N-[(1-isopropyl-4-piperidinyl)methyl]-4-methoxybenzamide | C25H32Cl2N2O3

3-[2-(2,4-Dichlorophenyl)ethoxy]-N-[(1-isopropyl-4-piperidinyl)methyl]-4-methoxybenzamide

  • Molecular FormulaC25H32Cl2N2O3
  • Average mass479.439 Da
  • Monoisotopic mass478.178986 Da
  • ChemSpider ID9640590

More details:

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

3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide
3-[2-(2,4-Dichlorophenyl)ethoxy]-N-[(1-isopropyl-4-piperidinyl)methyl]-4-methoxybenzamide [ACD/IUPAC Name]
3-[2-(2,4-Dichlorophényl)éthoxy]-N-[(1-isopropyl-4-pipéridinyl)méthyl]-4-méthoxybenzamide [French] [ACD/IUPAC Name]
3-[2-(2,4-Dichlorphenyl)ethoxy]-N-[(1-isopropyl-4-piperidinyl)methyl]-4-methoxybenzamid [German] [ACD/IUPAC Name]
Benzamide, 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[[1-(1-methylethyl)-4-piperidinyl]methyl]- [ACD/Index Name]
3-[2-(2,4-Dichloro-phenyl)-ethoxy]-N-(1-isopropyl-piperidin-4-ylmethyl)-4-methoxy-benzamide
3-Oxybenzamide 63

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.1±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 130.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 12.00
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 13.80
ACD/KOC (pH 7.4): 43.68
Polar Surface Area: 51 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 404.5±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-010 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):  0.004632
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.352E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4778
   Biowin2 (Non-Linear Model)     :   0.0921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2263  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1353
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7427
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 19.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  8.49E+006 
   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 = 151.6295 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 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    :  6.478E+005
      Log Koc:  5.811 

 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 = 4.097 (BCF = 1.251e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+012  hours   (4.451E+010 days)
    Half-Life from Model Lake : 1.165E+013  hours   (4.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       1.45e-005       1.69         1000       
   Water     0.975           4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  41.3            3.89e+004    0          
     Persistence Time: 1.36e+004 hr

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