ChemSpider 2D Image | N,N'-Dibenzyloctanediamide | C22H28N2O2

N,N'-Dibenzyloctanediamide

  • Molecular FormulaC22H28N2O2
  • Average mass352.470 Da
  • Monoisotopic mass352.215088 Da
  • ChemSpider ID2108675

More details:

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

N,N'-Dibenzyloctandiamid [German] [ACD/IUPAC Name]
N,N'-Dibenzyloctanediamide [ACD/IUPAC Name]
N,N'-Dibenzyloctanediamide [French] [ACD/IUPAC Name]
Octanediamide, N1,N8-bis(phenylmethyl)- [ACD/Index Name]
"N,N`-DIBENZYLOCTANEDIAMIDE"
312272-99-4 [RN]
MFCD00368589
N1,N8-dibenzyloctanediamide
N-benzyl-N'-benzyloctane-1,8-diamide
octanediamide, N,N'-bis(phenylmethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_010485 [DBID]
ZINC04015787 [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: 633.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 211.1±31.7 °C
    Index of Refraction: 1.553
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 137.79
    ACD/KOC (pH 5.5): 1182.69
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 137.79
    ACD/KOC (pH 7.4): 1182.69
    Polar Surface Area: 58 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 326.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  4.605
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.377E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -10.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2562
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7598  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6763
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 14.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  76.9 
   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 =  41.8591 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 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    :  3.351E+005
      Log Koc:  5.525 

 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 = 2.108 (BCF = 128.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.15E+009  hours   (1.312E+008 days)
    Half-Life from Model Lake : 3.436E+010  hours   (1.432E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0138          6.13         1000       
   Water     11.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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