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ChemSpider 2D Image | N,N'-Bis(3-methoxyphenyl)-1,4-cyclohexanedicarboxamide | C22H26N2O4

N,N'-Bis(3-methoxyphenyl)-1,4-cyclohexanedicarboxamide

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID1678668

More details:






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

1,4-Cyclohexanedicarboxamide, N1,N4-bis(3-methoxyphenyl)- [ACD/Index Name]
N,N'-Bis(3-methoxyphenyl)-1,4-cyclohexandicarboxamid [German] [ACD/IUPAC Name]
N,N'-Bis(3-methoxyphenyl)-1,4-cyclohexanedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(3-méthoxyphényl)-1,4-cyclohexanedicarboxamide [French] [ACD/IUPAC Name]
1,4-cyclohexanedicarboxamide, N,N'-bis(3-methoxyphenyl)-
1-N,4-N-bis(3-methoxyphenyl)cyclohexane-1,4-dicarboxamide
817566-77-1 [RN]
AB00739789-01
AC1M3RP5
AGN-PC-0KDWEI
More...

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

AN-329/42812168 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 649.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.4±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 108.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 244.11
ACD/KOC (pH 5.5): 1780.88
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 244.11
ACD/KOC (pH 7.4): 1780.89
Polar Surface Area: 77 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 311.6±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  2.59
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2496
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1293  (months      )
   Biowin4 (Primary Survey Model) :   3.8610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3884
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2674
 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):  7.25E-009 Pa (5.44E-011 mm Hg)
  Log Koa (Koawin est  ): 16.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  414 
       Octanol/air (Koa) model:  6.05E+003 
   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 = 223.9833 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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    :  1.448E+004
      Log Koc:  4.161 

 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 = 2.168 (BCF = 147.3)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.198E+011  hours   (9.157E+009 days)
    Half-Life from Model Lake : 2.397E+012  hours   (9.99E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00071         1.15         1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.34            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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