ChemSpider 2D Image | N,N'-1,3-Propanediylbis(2-phenylbutanamide) | C23H30N2O2

N,N'-1,3-Propanediylbis(2-phenylbutanamide)

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID2126093

More details:

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

Benzeneacetamide, N,N'-1,3-propanediylbis[α-ethyl- [ACD/Index Name]
N,N'-1,3-Propandiylbis(2-phenylbutanamid) [German] [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis(2-phenylbutanamide) [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis(2-phénylbutanamide) [French] [ACD/IUPAC Name]
2-PHENYL-N-[3-(2-PHENYLBUTANAMIDO)PROPYL]BUTANAMIDE
2-phenyl-N-[3-(2-phenylbutanoylamino)propyl]butanamide
2-Phenyl-N-[3-(2-phenyl-butyrylamino)-propyl]-butyramide
2-phenyl-N-{3-[(2-phenylbutanoyl)amino]propyl}butanamide
MFCD00849110
N,N'-propane-1,3-diylbis(2-phenylbutanamide)

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

AK-968/11369243 [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: 617.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 196.0±31.7 °C
    Index of Refraction: 1.546
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 505.95
    ACD/KOC (pH 5.5): 3000.55
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 505.95
    ACD/KOC (pH 7.4): 3000.56
    Polar Surface Area: 58 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 344.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  1.924
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.782E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3589
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1751  (months      )
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1856
   Biowin6 (MITI Non-Linear Model):   0.0854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0095
 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):  3.95E-008 Pa (2.96E-010 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76 
       Octanol/air (Koa) model:  127 
   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 =  42.2843 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.035 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    :  5.68E+005
      Log Koc:  5.754 

 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 = 2.373 (BCF = 235.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.421E+009  hours   (1.009E+008 days)
    Half-Life from Model Lake : 2.641E+010  hours   (1.1E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00986         6.07         1000       
   Water     8.81            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.58            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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