Found 1 result

Search term: ZCOLVMJGHVEDSE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N,N'-Bis(2-methoxybenzyl)isophthalamide | C24H24N2O4

N,N'-Bis(2-methoxybenzyl)isophthalamide

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID868568

More details:

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

1,3-Benzenedicarboxamide, N1,N3-bis[(2-methoxyphenyl)methyl]- [ACD/Index Name]
N,N'-bis(2-methoxybenzyl)benzene-1,3-dicarboxamide
N,N'-Bis(2-méthoxybenzyl)isophtalamide [French] [ACD/IUPAC Name]
N,N'-Bis(2-methoxybenzyl)isophthalamid [German] [ACD/IUPAC Name]
N,N'-Bis(2-methoxybenzyl)isophthalamide [ACD/IUPAC Name]
1,3-benzenedicarboxamide, N,N'-bis[(2-methoxyphenyl)methyl]-
1-N,3-N-bis[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
330466-55-2 [RN]
AC1LJQT7
AGN-PC-0JZ92W
More...

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

AG-690/37071165 [DBID]
ZINC00663198 [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: 665.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.5±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 260.72
    ACD/KOC (pH 5.5): 1866.82
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.72
    ACD/KOC (pH 7.4): 1866.82
    Polar Surface Area: 77 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 339.5±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-015  (Modified Grain method)
    Subcooled liquid VP: 6.19E-012 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):  1.119
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.680E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -14.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2391
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0807  (months      )
   Biowin4 (Primary Survey Model) :   3.8293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2626
 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):  8.25E-010 Pa (6.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  3.69E+005 
   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 =  74.3358 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 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    :  2.892E+004
      Log Koc:  4.461 

 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 = 2.374 (BCF = 236.7)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.406E+012  hours   (3.086E+011 days)
    Half-Life from Model Lake : 8.079E+013  hours   (3.366E+012 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       0.000211        3.45         1000       
   Water     8.51            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement