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ChemSpider 2D Image | N,N'-Bis(3,5-dimethylphenyl)pentanediamide | C21H26N2O2

N,N'-Bis(3,5-dimethylphenyl)pentanediamide

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID638293

More details:






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

N,N'-Bis(3,5-dimethylphenyl)pentandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(3,5-dimethylphenyl)pentanediamide [ACD/IUPAC Name]
N,N'-Bis(3,5-diméthylphényl)pentanediamide [French] [ACD/IUPAC Name]
Pentanediamide, N1,N5-bis(3,5-dimethylphenyl)- [ACD/Index Name]
327071-15-8 [RN]
AC1LE5S4
AGN-PC-0JVL3M
ARONIS022889
MFCD02603443
MolPort-001-514-026
More...

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

AN-329/15538269 [DBID]
EU-0078343 [DBID]
TimTec1_003015 [DBID]
ZINC00143598 [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: 570.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 189.8±26.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1761.24
    ACD/KOC (pH 5.5): 7327.39
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1761.30
    ACD/KOC (pH 7.4): 7327.65
    Polar Surface Area: 58 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 298.1±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) =  4.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  567.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  244.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.17E-012  (Modified Grain method)
        Subcooled liquid VP: 5.14E-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):  0.9679
           log Kow used: 4.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.078766 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.14E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.984E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.54  (KowWin est)
      Log Kaw used:  -10.058  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.598
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2254
       Biowin2 (Non-Linear Model)     :   0.9973
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0434  (months      )
       Biowin4 (Primary Survey Model) :   3.4962  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3219
       Biowin6 (MITI Non-Linear Model):   0.0966
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2814
     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):  6.85E-008 Pa (5.14E-010 mm Hg)
      Log Koa (Koawin est  ): 14.598
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  43.8 
           Octanol/air (Koa) model:  97.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 175.1526 E-12 cm3/molecule-sec
          Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.733 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    :  3.198E+004
          Log Koc:  4.505 
    
     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 = 2.794 (BCF = 623)
           log Kow used: 4.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.033E+008  hours   (2.097E+007 days)
        Half-Life from Model Lake : 5.491E+009  hours   (2.288E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              58.12  percent
        Total biodegradation:        0.54  percent
        Total sludge adsorption:    57.58  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       0.0149          1.47         1000       
       Water     9.22            1.44e+003    1000       
       Soil      80.8            2.88e+003    1000       
       Sediment  9.99            1.3e+004     0          
         Persistence Time: 2.44e+003 hr
    
    
    
    
                        

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