ChemSpider 2D Image | N,N'-{[4-(Benzyloxy)phenyl]methylene}bis(3-methylbutanamide) | C24H32N2O3

N,N'-{[4-(Benzyloxy)phenyl]methylene}bis(3-methylbutanamide)

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID1415918

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

Butanamide, N,N'-[[4-(phenylmethoxy)phenyl]methylene]bis[3-methyl- [ACD/Index Name]
N,N'-{[4-(Benzyloxy)phenyl]methylen}bis(3-methylbutanamid) [German] [ACD/IUPAC Name]
N,N'-{[4-(Benzyloxy)phenyl]methylene}bis(3-methylbutanamide) [ACD/IUPAC Name]
N,N'-{[4-(Benzyloxy)phényl]méthylène}bis(3-méthylbutanamide) [French] [ACD/IUPAC Name]
3-methyl-N-[(3-methylbutanoylamino)-(4-phenylmethoxyphenyl)methyl]butanamide
3-methyl-N-{(3-methylbutanoylamino)[4-(phenylmethoxy)phenyl]methyl}butanamide
620569-28-0 [RN]
AC1LY0OX
AGN-PC-0K9BF3
AKOS002306128
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42176102 [DBID]
ZINC02172465 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 642.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.3±31.5 °C
    Index of Refraction: 1.541
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 442.57
    ACD/KOC (pH 5.5): 2726.44
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 442.57
    ACD/KOC (pH 7.4): 2726.44
    Polar Surface Area: 67 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 368.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-010 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):  1.24
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1784  (months      )
   Biowin4 (Primary Survey Model) :   3.7685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0114
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3346
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 13.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  6.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5556 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 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    :  2.903E+005
      Log Koc:  5.463 

 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 = 2.378 (BCF = 238.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+008  hours   (5.609E+006 days)
    Half-Life from Model Lake : 1.469E+009  hours   (6.119E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0555          2.63         1000       
   Water     12.3            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  3.68            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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