ChemSpider 2D Image | (2Z)-2-Benzylidene-N-(4-fluorobenzyl)-N'-hydroxymalonamide | C17H15FN2O3

(2Z)-2-Benzylidene-N-(4-fluorobenzyl)-N'-hydroxymalonamide

  • Molecular FormulaC17H15FN2O3
  • Average mass314.311 Da
  • Monoisotopic mass314.106659 Da
  • ChemSpider ID17273184

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Benzylidene-N-(4-fluorobenzyl)-N'-hydroxymalonamide [ACD/IUPAC Name]
(2Z)-2-Benzylidène-N-(4-fluorobenzyl)-N'-hydroxymalonamide [French] [ACD/IUPAC Name]
(2Z)-2-benzylidene-N-(4-fluorobenzyl)-N'-hydroxypropanediamide
(2Z)-2-Benzyliden-N-(4-fluorbenzyl)-N'-hydroxymalonamid [German] [ACD/IUPAC Name]
N-(4-fluorobenzyl)-N'-hydroxy-2-(1-phenylmethylidene)malonamide
Propanediamide, N1-[(4-fluorophenyl)methyl]-N3-hydroxy-2-(phenylmethylene)-, (2Z)- [ACD/Index Name]
(2Z)-N-[(4-FLUOROPHENYL)METHYL]-N`-HYDROXY-2-(PHENYLMETHYLIDENE)PROPANEDIAMIDE
934618-96-9 [RN]
bdm14471
CHEMBL219777
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.74
ACD/KOC (pH 5.5): 215.02
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.14
ACD/KOC (pH 7.4): 188.02
Polar Surface Area: 78 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 237.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-015  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  160
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12940 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -15.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1262
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0654  (months      )
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0545
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4533
 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):  1.61E-010 Pa (1.21E-012 mm Hg)
  Log Koa (Koawin est  ): 17.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+004 
       Octanol/air (Koa) model:  4.66E+004 
   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 =  30.2834 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.238 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.985E+004
      Log Koc:  4.777 

 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 = 0.924 (BCF = 8.392)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.253E+013  hours   (2.605E+012 days)
    Half-Life from Model Lake : 6.822E+014  hours   (2.842E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.000137        5.15         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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