ChemSpider 2D Image | 2-{[(2,5-Dimethoxyphenyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione | C17H21NO4

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

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID675764

More details:






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

1,3-Cyclohexanedione, 2-[[(2,5-dimethoxyphenyl)amino]methylene]-5,5-dimethyl- [ACD/Index Name]
2-{[(2,5-Dimethoxyphenyl)amino]methylen}-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-{[(2,5-Dimethoxyphenyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-{[(2,5-Diméthoxyphényl)amino]méthylène}-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-{[(2,5-dimethoxyphenyl)amino]methylene}-5,5-dimethylcyclohexane-1,3-dione
2-(((2,5-DIMETHOXYPHENYL)AMINO)METHYLENE)-5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
2-[(2,5-dimethoxyanilino)methylene]-5,5-dimethyl-1,3-cyclohexanedione
2-{[(2,5-dimethoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
MFCD01567401 [MDL number]

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

BIM-0022160.P001 [DBID]
CBMicro_022122 [DBID]
MLS000106983 [DBID]
SMR000111358 [DBID]
UNM000000878901 [DBID]
ZINC00257523 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.6±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.61
ACD/KOC (pH 5.5): 344.70
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.61
ACD/KOC (pH 7.4): 344.70
Polar Surface Area: 65 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 250.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  190.8
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.199 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 :   4.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -12.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4629
   Biowin2 (Non-Linear Model)     :   0.2077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0205  (months      )
   Biowin4 (Primary Survey Model) :   3.2580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4174
   Biowin6 (MITI Non-Linear Model):   0.1409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1218
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 14.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.9504 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.08
      Log Koc:  1.448 

 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 = 0.913 (BCF = 8.183)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.151E+011  hours   (8.964E+009 days)
    Half-Life from Model Lake : 2.347E+012  hours   (9.779E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       5.06e-008       1.04         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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