ChemSpider 2D Image | 1-Benzyl-4-[(3-chloro-4,5-dimethoxybenzoyl)amino]piperidinium | C21H26ClN2O3

1-Benzyl-4-[(3-chloro-4,5-dimethoxybenzoyl)amino]piperidinium

  • Molecular FormulaC21H26ClN2O3
  • Average mass389.895 Da
  • Monoisotopic mass389.162659 Da
  • ChemSpider ID1915622

  • Charge - Charge

More details:

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

1-Benzyl-4-[(3-chlor-4,5-dimethoxybenzoyl)amino]piperidinium [German] [ACD/IUPAC Name]
1-Benzyl-4-[(3-chloro-4,5-dimethoxybenzoyl)amino]piperidinium [ACD/IUPAC Name]
1-Benzyl-4-[(3-chloro-4,5-diméthoxybenzoyl)amino]pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 4-[(3-chloro-4,5-dimethoxybenzoyl)amino]-1-(phenylmethyl)- [ACD/Index Name]

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

ZINC03454084 [DBID]

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

Density:
Boiling Point: 488.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.3±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.87
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 24.07
ACD/KOC (pH 7.4): 186.82
Polar Surface Area: 52 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 4.01E-009 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):  2.508
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.427E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -13.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7768
   Biowin2 (Non-Linear Model)     :   0.9033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7299  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0876
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9098
 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):  5.35E-007 Pa (4.01E-009 mm Hg)
  Log Koa (Koawin est  ): 17.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61 
       Octanol/air (Koa) model:  5.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4337 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.04E+004
      Log Koc:  4.606 

 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 = 2.145 (BCF = 139.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.216E+012  hours   (9.234E+010 days)
    Half-Life from Model Lake : 2.418E+013  hours   (1.007E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       3.03e-007       2            1000       
   Water     4.44            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.821           3.89e+004    0          
     Persistence Time: 7.82e+003 hr

Click to predict properties on the Chemicalize site


Advertisement