ChemSpider 2D Image | N~2~-(2-{[Cyclohexyl(methyl)amino]methyl}phenyl)-N-(3-fluorophenyl)glycinamide | C22H28FN3O

N2-(2-{[Cyclohexyl(methyl)amino]methyl}phenyl)-N-(3-fluorophenyl)glycinamide

  • Molecular FormulaC22H28FN3O
  • Average mass369.476 Da
  • Monoisotopic mass369.221649 Da
  • ChemSpider ID7394617

More details:

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

Acetamide, 2-[[2-[(cyclohexylmethylamino)methyl]phenyl]amino]-N-(3-fluorophenyl)- [ACD/Index Name]
N2-(2-{[Cyclohexyl(methyl)amino]methyl}phenyl)-N-(3-fluorophenyl)glycinamide [ACD/IUPAC Name]
N2-(2-{[Cyclohexyl(méthyl)amino]méthyl}phényl)-N-(3-fluorophényl)glycinamide [French] [ACD/IUPAC Name]
N2-(2-{[Cyclohexyl(methyl)amino]methyl}phenyl)-N-(3-fluorphenyl)glycinamid [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.1±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 107.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.03
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 10.24
ACD/KOC (pH 7.4): 61.99
Polar Surface Area: 44 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 317.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-011  (Modified Grain method)
    Subcooled liquid VP: 9.38E-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):  0.659
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.526E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -12.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4672
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5318  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3146
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4694
 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):  1.25E-006 Pa (9.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  2.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3507 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.511E+004
      Log Koc:  4.814 

 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 = 2.776 (BCF = 596.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+011  hours   (5.782E+009 days)
    Half-Life from Model Lake : 1.514E+012  hours   (6.308E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       1.79e-006       1.39         1000       
   Water     3.56            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.56            3.89e+004    0          
     Persistence Time: 8.59e+003 hr

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