ChemSpider 2D Image | 5-(3,4-Dimethoxyphenyl)-2-{[(4-methoxyphenyl)amino]methylene}-1,3-cyclohexanedione | C22H23NO5

5-(3,4-Dimethoxyphenyl)-2-{[(4-methoxyphenyl)amino]methylene}-1,3-cyclohexanedione

  • Molecular FormulaC22H23NO5
  • Average mass381.422 Da
  • Monoisotopic mass381.157623 Da
  • ChemSpider ID1177875

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexanedione, 5-(3,4-dimethoxyphenyl)-2-[[(4-methoxyphenyl)amino]methylene]- [ACD/Index Name]
5-(3,4-Dimethoxyphenyl)-2-{[(4-methoxyphenyl)amino]methylen}-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5-(3,4-Dimethoxyphenyl)-2-{[(4-methoxyphenyl)amino]methylene}-1,3-cyclohexanedione [ACD/IUPAC Name]
5-(3,4-Diméthoxyphényl)-2-{[(4-méthoxyphényl)amino]méthylène}-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-(3,4-Dimethoxyphenyl)-2-{[(4-methoxyphenyl)amino]methylene}cyclohexane-1,3-dione
372973-76-7 [RN]
5-(3,4-dimethoxyphenyl)-2-(((4-methoxyphenyl)amino)methylene)cyclohexane-1,3-dione
5-(3,4-DIMETHOXYPHENYL)-2-[(4-METHOXYANILINO)METHYLIDENE]CYCLOHEXANE-1,3-DIONE
5-(3,4-Dimethoxy-phenyl)-2-[(4-methoxy-phenylamino)-methylene]-cyclohexane-1,3-dione
5-(3,4-dimethoxyphenyl)-2-{[(4-methoxyphenyl)amino]methylidene}cyclohexane-1,3-dione

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

ZINC01308300 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 551.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.2±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.99
    ACD/KOC (pH 5.5): 572.36
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.99
    ACD/KOC (pH 7.4): 572.36
    Polar Surface Area: 74 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 300.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  34.06
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9685 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -15.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7963
   Biowin2 (Non-Linear Model)     :   0.8910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9271  (months      )
   Biowin4 (Primary Survey Model) :   3.3074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.0821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9931
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 17.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  1.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0415 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1397
      Log Koc:  3.145 

 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 = 1.165 (BCF = 14.62)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.933E+013  hours   (3.722E+012 days)
    Half-Life from Model Lake : 9.745E+014  hours   (4.061E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       9.54e-009       1.88         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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