ChemSpider 2D Image | 2-Acetamido-N-(4-fluorobenzyl)-N'-(4-methoxyphenyl)malonamide | C19H20FN3O4

2-Acetamido-N-(4-fluorobenzyl)-N'-(4-methoxyphenyl)malonamide

  • Molecular FormulaC19H20FN3O4
  • Average mass373.378 Da
  • Monoisotopic mass373.143799 Da
  • ChemSpider ID2625910

More details:

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

2-Acetamido-N-(4-fluorbenzyl)-N'-(4-methoxyphenyl)malonamid [German] [ACD/IUPAC Name]
2-Acetamido-N-(4-fluorobenzyl)-N'-(4-methoxyphenyl)malonamide [ACD/IUPAC Name]
2-Acétamido-N-(4-fluorobenzyl)-N'-(4-méthoxyphényl)malonamide [French] [ACD/IUPAC Name]
Propanediamide, 2-(acetylamino)-N1-[(4-fluorophenyl)methyl]-N3-(4-methoxyphenyl)- [ACD/Index Name]
2-(acetylamino)-N1-(4-fluorobenzyl)-N3-(4-methoxyphenyl)malonamide
2-(ACETYLAMINO)-N1-(4-FLUOROBENZYL)-N3-(4-METHOXYPHENYL)MALONAMIDE
2-acetamido-N'-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)propanediamide
551921-07-4 [RN]
MFCD02187466 [MDL number]

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

Bionet1_004513 [DBID]
MLS000546489 [DBID]
SMR000179887 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 725.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 105.9±3.0 kJ/mol
    Flash Point: 392.6±32.9 °C
    Index of Refraction: 1.587
    Molar Refractivity: 97.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.27
    ACD/KOC (pH 5.5): 171.29
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.09
    ACD/KOC (pH 7.4): 149.34
    Polar Surface Area: 97 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 289.7±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-015  (Modified Grain method)
    Subcooled liquid VP: 5.49E-012 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):  179.9
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26658 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -17.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5222
   Biowin2 (Non-Linear Model)     :   0.0756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7463  (recalcitrant)
   Biowin4 (Primary Survey Model) :   4.0159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1540
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7853
 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):  7.32E-010 Pa (5.49E-012 mm Hg)
  Log Koa (Koawin est  ): 18.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+003 
       Octanol/air (Koa) model:  2.12E+006 
   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 =  34.4599 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.725 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    :  1.525E+004
      Log Koc:  4.183 

 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 = 0.558 (BCF = 3.612)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.35E+015  hours   (3.896E+014 days)
    Half-Life from Model Lake :  1.02E+017  hours   (4.25E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.38e-007       7.45         1000       
   Water     33.9            4.32e+003    1000       
   Soil      66              8.64e+003    1000       
   Sediment  0.0963          3.89e+004    0          
     Persistence Time: 2.24e+003 hr

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