ChemSpider 2D Image | 2-[{2-[(4-Chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl}(methyl)amino]-N-(3-fluorophenyl)acetamide | C19H21ClFN3O3

2-[{2-[(4-Chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl}(methyl)amino]-N-(3-fluorophenyl)acetamide

  • Molecular FormulaC19H21ClFN3O3
  • Average mass393.840 Da
  • Monoisotopic mass393.125549 Da
  • ChemSpider ID1845080

More details:

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

2-[{2-[(4-Chlor-2-methoxy-5-methylphenyl)amino]-2-oxoethyl}(methyl)amino]-N-(3-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-[{2-[(4-Chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl}(methyl)amino]-N-(3-fluorophenyl)acetamide [ACD/IUPAC Name]
2-[{2-[(4-Chloro-2-méthoxy-5-méthylphényl)amino]-2-oxoéthyl}(méthyl)amino]-N-(3-fluorophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-[(4-chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl]methylamino]-N-(3-fluorophenyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.9±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 116.82
ACD/KOC (pH 5.5): 1038.49
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.72
ACD/KOC (pH 7.4): 1082.03
Polar Surface Area: 71 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 296.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  37.56
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.230E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -12.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0307
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1181
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6503
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 14.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  125 
   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 = 106.5135 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 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    :  1.006E+004
      Log Koc:  4.003 

 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 = 1.058 (BCF = 11.42)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+011  hours   (5.303E+009 days)
    Half-Life from Model Lake : 1.388E+012  hours   (5.785E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000246        2.41         1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0997          3.89e+004    0          
     Persistence Time: 3.87e+003 hr

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