ChemSpider 2D Image | 2-Benzyl-N-hydroxy-N'-(4-phenylbutyl)malonamide | C20H24N2O3

2-Benzyl-N-hydroxy-N'-(4-phenylbutyl)malonamide

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID17272311

More details:

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

2-Benzyl-N-hydroxy-N'-(4-phenylbutyl)malonamid [German] [ACD/IUPAC Name]
2-Benzyl-N-hydroxy-N'-(4-phenylbutyl)malonamide [ACD/IUPAC Name]
2-Benzyl-N-hydroxy-N'-(4-phénylbutyl)malonamide [French] [ACD/IUPAC Name]
2-benzyl-N-hydroxy-N'-(4-phenylbutyl)propanediamide
Propanediamide, N1-hydroxy-N3-(4-phenylbutyl)-2-(phenylmethyl)- [ACD/Index Name]
2-benzyl-N1-hydroxy-N3-(4-phenylbutyl)malonamide
2-benzyl-N-hydroxy-N'-(4-phenyl-butyl)-malonamide
CHEMBL220996

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: 1.578
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.36
ACD/KOC (pH 5.5): 583.49
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.37
ACD/KOC (pH 7.4): 572.23
Polar Surface Area: 78 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 291.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-016  (Modified Grain method)
    Subcooled liquid VP: 1.37E-013 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):  7.741
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -14.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1611
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1056
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5812
 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):  1.83E-011 Pa (1.37E-013 mm Hg)
  Log Koa (Koawin est  ): 17.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+005 
       Octanol/air (Koa) model:  7.38E+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 =  34.3601 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.735 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    :  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 = 1.970 (BCF = 93.25)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.501E+012  hours   (1.875E+011 days)
    Half-Life from Model Lake :  4.91E+013  hours   (2.046E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0187          7.47         1000       
   Water     12              900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.813           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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