ChemSpider 2D Image | N~2~-(3-Fluoro-4-methoxybenzyl)-N-[(2-methoxyethyl)carbamoyl]-N~2~-methylglycinamide | C15H22FN3O4

N2-(3-Fluoro-4-methoxybenzyl)-N-[(2-methoxyethyl)carbamoyl]-N2-methylglycinamide

  • Molecular FormulaC15H22FN3O4
  • Average mass327.351 Da
  • Monoisotopic mass327.159424 Da
  • ChemSpider ID11150072

More details:

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

Acetamide, 2-[[(3-fluoro-4-methoxyphenyl)methyl]methylamino]-N-[[(2-methoxyethyl)amino]carbonyl]- [ACD/Index Name]
N2-(3-Fluor-4-methoxybenzyl)-N-[(2-methoxyethyl)carbamoyl]-N2-methylglycinamid [German] [ACD/IUPAC Name]
N2-(3-Fluoro-4-methoxybenzyl)-N-[(2-methoxyethyl)carbamoyl]-N2-methylglycinamide [ACD/IUPAC Name]
N2-(3-Fluoro-4-méthoxybenzyl)-N-[(2-méthoxyéthyl)carbamoyl]-N2-méthylglycinamide [French] [ACD/IUPAC Name]
1-(2-{[(3-FLUORO-4-METHOXYPHENYL)METHYL](METHYL)AMINO}ACETYL)-3-(2-METHOXYETHYL)UREA

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.515
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 72.33
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.83
ACD/KOC (pH 7.4): 151.09
Polar Surface Area: 80 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 275.0±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  1823
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2010.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.082E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -14.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6390
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7472  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7724
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3786 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.8
      Log Koc:  2.311 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.218E+012  hours   (2.174E+011 days)
    Half-Life from Model Lake : 5.693E+013  hours   (2.372E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.07e-007       2.22         1000       
   Water     49.6            4.32e+003    1000       
   Soil      50.3            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr

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