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ChemSpider 2D Image | 2-Benzyl-N-hydroxy-N'-(2-methylbenzyl)malonamide | C18H20N2O3

2-Benzyl-N-hydroxy-N'-(2-methylbenzyl)malonamide

  • Molecular FormulaC18H20N2O3
  • Average mass312.363 Da
  • Monoisotopic mass312.147400 Da
  • ChemSpider ID17272193

More details:

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

2-Benzyl-N-hydroxy-N'-(2-methylbenzyl)malonamid [German] [ACD/IUPAC Name]
2-Benzyl-N-hydroxy-N'-(2-methylbenzyl)malonamide [ACD/IUPAC Name]
2-Benzyl-N-hydroxy-N'-(2-méthylbenzyl)malonamide [French] [ACD/IUPAC Name]
2-benzyl-N-hydroxy-N'-(2-methylbenzyl)propanediamide
Propanediamide, N1-hydroxy-N3-[(2-methylphenyl)methyl]-2-(phenylmethyl)- [ACD/Index Name]
2-benzyl-N-hydroxy-N'-(2-methyl-benzyl)-malonamide
CHEMBL219611

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: 1.594
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.66
ACD/KOC (pH 5.5): 293.40
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.15
ACD/KOC (pH 7.4): 285.89
Polar Surface Area: 78 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 258.5±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-015  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  70.23
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0464
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1372
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0392
 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):  9.8E-011 Pa (7.35E-013 mm Hg)
  Log Koa (Koawin est  ): 16.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+004 
       Octanol/air (Koa) model:  1.84E+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 =  30.9969 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.141 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    :  6.109E+004
      Log Koc:  4.786 

 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 = 1.257 (BCF = 18.06)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.157E+012  hours   (3.816E+011 days)
    Half-Life from Model Lake :  9.99E+013  hours   (4.162E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.00186         8.28         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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