ChemSpider 2D Image | 6-({3-[(4-Methoxyphenyl)carbamoyl]-4-(4-morpholinyl)phenyl}carbamoyl)-3-cyclohexene-1-carboxylic acid | C26H29N3O6

6-({3-[(4-Methoxyphenyl)carbamoyl]-4-(4-morpholinyl)phenyl}carbamoyl)-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC26H29N3O6
  • Average mass479.525 Da
  • Monoisotopic mass479.205627 Da
  • ChemSpider ID2248027

More details:

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

3-Cyclohexene-1-carboxylic acid, 6-[[[3-[[(4-methoxyphenyl)amino]carbonyl]-4-(4-morpholinyl)phenyl]amino]carbonyl]- [ACD/Index Name]
6-({3-[(4-Methoxyphenyl)carbamoyl]-4-(4-morpholinyl)phenyl}carbamoyl)-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-({3-[(4-Methoxyphenyl)carbamoyl]-4-(4-morpholinyl)phenyl}carbamoyl)-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6-({3-[(4-méthoxyphényl)carbamoyl]-4-(4-morpholinyl)phényl}carbamoyl)-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
6-({[3-{[(4-methoxyphenyl)amino]carbonyl}-4-(4-morpholinyl)phenyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
6-({3-[(4-METHOXYPHENYL)CARBAMOYL]-4-(MORPHOLIN-4-YL)PHENYL}CARBAMOYL)CYCLOHEX-3-ENE-1-CARBOXYLIC ACID

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

Density: 1.3±0.1 g/cm3
Boiling Point: 709.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 383.0±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.07
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 356.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-018  (Modified Grain method)
    Subcooled liquid VP: 8.19E-015 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):  0.5156
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.671E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -20.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5915
   Biowin2 (Non-Linear Model)     :   0.2352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0741  (months      )
   Biowin4 (Primary Survey Model) :   3.7317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0454
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8028
 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):  1.09E-012 Pa (8.19E-015 mm Hg)
  Log Koa (Koawin est  ): 23.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+006 
       Octanol/air (Koa) model:  2.39E+011 
   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 = 227.6777 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  879.6
      Log Koc:  2.944 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.542E+018  hours   (3.142E+017 days)
    Half-Life from Model Lake : 8.227E+019  hours   (3.428E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       2.38e-007       0.62         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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