ChemSpider 2D Image | 5-(2,3,4-Trimethoxyphenyl)-1,3-cyclohexanedione | C15H18O5

5-(2,3,4-Trimethoxyphenyl)-1,3-cyclohexanedione

  • Molecular FormulaC15H18O5
  • Average mass278.300 Da
  • Monoisotopic mass278.115417 Da
  • ChemSpider ID542251

More details:

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

1,3-Cyclohexanedione, 5-(2,3,4-trimethoxyphenyl)- [ACD/Index Name]
5-(2,3,4-Trimethoxyphenyl)-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5-(2,3,4-Trimethoxyphenyl)-1,3-cyclohexanedione [ACD/IUPAC Name]
5-(2,3,4-Triméthoxyphényl)-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
Cyclohexan-1,3-dione, 5-[2,3,4-trimethoxyphenyl]-
1,3-cyclohexanedione, 5-(2,3,4-trimethoxyphenyl)
119101-24-5 [RN]
5-(2,3,4-trimethoxyphenyl)cyclohexane-1,3-dione
MFCD27936983 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 188.2±28.8 °C
Index of Refraction: 1.527
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.96
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 235.6±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-007  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  738.4
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1215.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.718E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -10.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0791
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7724
   Biowin6 (MITI Non-Linear Model):   0.8017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2846
 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):  0.00126 Pa (9.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0792 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3034 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.38
      Log Koc:  1.946 

 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 = 0.514 (BCF = 3.264)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.996E+009  hours   (1.248E+008 days)
    Half-Life from Model Lake : 3.269E+010  hours   (1.362E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       4.01e-006       1.21         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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