ChemSpider 2D Image | N,N'-Bis(4-methoxyphenyl)pentanediamide | C19H22N2O4

N,N'-Bis(4-methoxyphenyl)pentanediamide

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID638285

More details:

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

N,N'-Bis(4-methoxyphenyl)pentandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(4-methoxyphenyl)pentanediamide [ACD/IUPAC Name]
N,N'-Bis(4-méthoxyphényl)pentanediamide [French] [ACD/IUPAC Name]
Pentanediamide, N1,N5-bis(4-methoxyphenyl)- [ACD/Index Name]
313219-68-0 [RN]
MFCD02603429
N-(4-methoxyphenyl)-N'-(4-methoxyphenyl)pentane-1,5-diamide
N1,N5-bis(4-methoxyphenyl)pentanediamide
pentanediamide, N,N'-bis(4-methoxyphenyl)-
Pentanedioic acid bis-[(4-methoxy-phenyl)-amide]

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

AIDS343403 [DBID]
AIDS-343403 [DBID]
AN-329/40060177 [DBID]
ZINC00143588 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 631.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.8±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.42
    ACD/KOC (pH 5.5): 474.02
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.42
    ACD/KOC (pH 7.4): 474.08
    Polar Surface Area: 77 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 281.0±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  49.38
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -12.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2687
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2179  (months      )
   Biowin4 (Primary Survey Model) :   3.9188  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5520
   Biowin6 (MITI Non-Linear Model):   0.3422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7883
 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):  6.49E-008 Pa (4.87E-010 mm Hg)
  Log Koa (Koawin est  ): 15.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.2 
       Octanol/air (Koa) model:  385 
   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 =  29.5233 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.347 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    :  2355
      Log Koc:  3.372 

 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 = 1.233 (BCF = 17.12)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+011  hours   (8.939E+009 days)
    Half-Life from Model Lake :  2.34E+012  hours   (9.751E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       8.66e-005       8.7          1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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