ChemSpider 2D Image | 4-Amino-5-chloro-2-ethoxy-N-{[(2R)-4-(4-fluorobenzyl)-2-morpholinyl]methyl}benzamide | C21H25ClFN3O3

4-Amino-5-chloro-2-ethoxy-N-{[(2R)-4-(4-fluorobenzyl)-2-morpholinyl]methyl}benzamide

  • Molecular FormulaC21H25ClFN3O3
  • Average mass421.893 Da
  • Monoisotopic mass421.156860 Da
  • ChemSpider ID8155201
  • defined stereocentres - 1 of 1 defined stereocentres


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

4-Amino-5-chlor-2-ethoxy-N-{[(2R)-4-(4-fluorbenzyl)-2-morpholinyl]methyl}benzamid [German] [ACD/IUPAC Name]
4-Amino-5-chloro-2-ethoxy-N-{[(2R)-4-(4-fluorobenzyl)-2-morpholinyl]methyl}benzamide [ACD/IUPAC Name]
4-Amino-5-chloro-2-éthoxy-N-{[(2R)-4-(4-fluorobenzyl)-2-morpholinyl]méthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-amino-5-chloro-2-ethoxy-N-[[(2R)-4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]- [ACD/Index Name]
112885-41-3 [RN]
4-amino-5-chloro-2-ethoxy-N-[[(2S)-4-(4-fluorobenzyl)morpholin-2-yl]methyl]benzamide
4-amino-5-chloro-2-ethoxy-N-[[(2S)-4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide
4-amino-5-chloro-2-ethoxy-N-[[(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide
UNII-I8MFJ1C0BY

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 22.43
ACD/KOC (pH 5.5): 198.51
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.02
ACD/KOC (pH 7.4): 1035.70
Polar Surface Area: 77 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 331.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  12.24
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  748.3 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 :   4.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.533E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -17.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8900
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4941
 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):  4.28E-008 Pa (3.21E-010 mm Hg)
  Log Koa (Koawin est  ): 20.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.1 
       Octanol/air (Koa) model:  6.31E+007 
   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 = 357.0670 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.568 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    :  4605
      Log Koc:  3.663 

 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 = 1.339 (BCF = 21.85)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.83E+016  hours   (1.179E+015 days)
    Half-Life from Model Lake : 3.087E+017  hours   (1.286E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       5.07e-010       0.719        1000       
   Water     10.1            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.28e+003 hr




                    

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