ChemSpider 2D Image | N,N'-Bis(2,5-dimethoxyphenyl)hexanediamide | C22H28N2O6

N,N'-Bis(2,5-dimethoxyphenyl)hexanediamide

  • Molecular FormulaC22H28N2O6
  • Average mass416.467 Da
  • Monoisotopic mass416.194733 Da
  • ChemSpider ID2367671

More details:

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

Hexanediamide, N1,N6-bis(2,5-dimethoxyphenyl)- [ACD/Index Name]
N,N'-Bis(2,5-dimethoxyphenyl)hexandiamid [German] [ACD/IUPAC Name]
N,N'-Bis(2,5-dimethoxyphenyl)hexanediamide [ACD/IUPAC Name]
N,N'-Bis(2,5-diméthoxyphényl)hexanediamide [French] [ACD/IUPAC Name]
138777-99-8 [RN]
AC1MJK5G
AGN-PC-0KPF9G
AKOS000487923
ARONIS021170
hexanediamide, N,N'-bis(2,5-dimethoxyphenyl)-
More...

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

AN-329/40250945 [DBID]
BAS 00632587 [DBID]
ZINC04614321 [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: 635.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.3±31.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.42
    ACD/KOC (pH 5.5): 1022.31
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.43
    ACD/KOC (pH 7.4): 1022.44
    Polar Surface Area: 95 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 345.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-014  (Modified Grain method)
    Subcooled liquid VP: 1.42E-011 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):  44.06
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -15.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4972
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9379  (months      )
   Biowin4 (Primary Survey Model) :   3.9662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7559
   Biowin6 (MITI Non-Linear Model):   0.5204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3745
 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):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 17.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  2.8E+004 
   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 = 214.0024 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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    :  4.433E+004
      Log Koc:  4.647 

 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 = 0.868 (BCF = 7.387)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.084E+013  hours   (2.119E+012 days)
    Half-Life from Model Lake : 5.547E+014  hours   (2.311E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.99e-005       1.2          1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement