ChemSpider 2D Image | (2Z)-2-Benzylidene-N-hydroxy-N'-(4-phenylbutyl)malonamide | C20H22N2O3

(2Z)-2-Benzylidene-N-hydroxy-N'-(4-phenylbutyl)malonamide

  • Molecular FormulaC20H22N2O3
  • Average mass338.400 Da
  • Monoisotopic mass338.163055 Da
  • ChemSpider ID17273185

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Benzylidene-N-hydroxy-N'-(4-phenylbutyl)malonamide [ACD/IUPAC Name]
(2Z)-2-Benzylidène-N-hydroxy-N'-(4-phénylbutyl)malonamide [French] [ACD/IUPAC Name]
(2Z)-2-benzylidene-N-hydroxy-N'-(4-phenylbutyl)propanediamide
(2Z)-2-Benzyliden-N-hydroxy-N'-(4-phenylbutyl)malonamid [German] [ACD/IUPAC Name]
Propanediamide, N1-hydroxy-N3-(4-phenylbutyl)-2-(phenylmethylene)-, (2Z)- [ACD/Index Name]
CHEMBL375521
N-hydroxy-N'-(4-phenyl-butyl)-2-[1-phenyl-meth-(Z)-ylidene]-malonamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.30
ACD/KOC (pH 5.5): 662.02
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 54.13
ACD/KOC (pH 7.4): 584.62
Polar Surface Area: 78 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 282.8±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-016  (Modified Grain method)
    Subcooled liquid VP: 8.01E-014 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):  9.414
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.318E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -14.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1074
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0129
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3671
 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):  1.07E-011 Pa (8.01E-014 mm Hg)
  Log Koa (Koawin est  ): 18.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+005 
       Octanol/air (Koa) model:  4.34E+005 
   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 =  37.0086 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.468 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    :  2.318E+005
      Log Koc:  5.365 

 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 = 1.904 (BCF = 80.17)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+013  hours   (1.352E+012 days)
    Half-Life from Model Lake : 3.539E+014  hours   (1.475E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00482         4.53         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.654           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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