ChemSpider 2D Image | 4-Amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide | C23H29ClFN3O4

4-Amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide

  • Molecular FormulaC23H29ClFN3O4
  • Average mass465.945 Da
  • Monoisotopic mass465.183075 Da
  • ChemSpider ID2667

More details:






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

279-689-7 [EINECS]
4-Amino-5-chlor-N-{1-[3-(4-fluorphenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamid [German] [ACD/IUPAC Name]
4-Amino-5-chlor-N-{1-[3-(4-fluorphenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzolcarboxamid
4-amino-5-chloro-N-[1-{3-[(4-fluorophenyl)oxy]propyl}-3-(methyloxy)piperidin-4-yl]-2-(methyloxy)benzamide
4-Amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl}-2-methoxybenzamide [ACD/IUPAC Name]
4-Amino-5-chloro-N-{1-[3-(4-fluorophénoxy)propyl]-3-méthoxy-4-pipéridinyl}-2-méthoxybenzamide [French] [ACD/IUPAC Name]
4-amino-5-chloro-N-{1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl}-2-methoxybenzamide
4-amino-5-chloro-N-{1-[3-(4-fluorophénoxy)propyl]-3-méthoxypipéridin-4-yl}-2-méthoxybenzamide [French]
Benzamide, 4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxy- [ACD/Index Name]
104860-73-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06910 [DBID]
D00274 [DBID]
HSDB 3571 [DBID]
MFCD00869327 [DBID]
Prestwick_786 [DBID]
Prestwick0_000430 [DBID]
Prestwick1_000430 [DBID]
PubChem Substance ID 329831176 [DBID]
R 51619 [DBID]
R-51619 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 605.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.9±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 10.52
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 49.58
ACD/KOC (pH 7.4): 446.63
Polar Surface Area: 86 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 359.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  2.707
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.261E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -18.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7791
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0920
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3228
 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):  7.44E-009 Pa (5.58E-011 mm Hg)
  Log Koa (Koawin est  ): 21.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  1.84E+009 
   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 = 347.5903 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.156 Min
   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    :  6171
      Log Koc:  3.790 

 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 = 1.680 (BCF = 47.86)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.152E+017  hours   (1.313E+016 days)
    Half-Life from Model Lake : 3.438E+018  hours   (1.433E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       2.32e-010       0.738        1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.75e+003 hr




                    

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