ChemSpider 2D Image | 6-methoxycomaparvin 5-methyl ether | C19H20O6

6-methoxycomaparvin 5-methyl ether

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID4513962

More details:

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

4H-Naphtho[1,2-b]pyran-4-one, 8-hydroxy-5,6,10-trimethoxy-2-propyl- [ACD/Index Name]
6-methoxycomaparvin 5-methyl ether
8-Hydroxy-5,6,10-trimethoxy-2-propyl-4H-benzo[h]chromen-4-on [German] [ACD/IUPAC Name]
8-Hydroxy-5,6,10-trimethoxy-2-propyl-4H-benzo[h]chromen-4-one [ACD/IUPAC Name]
8-Hydroxy-5,6,10-triméthoxy-2-propyl-4H-benzo[h]chromén-4-one [French] [ACD/IUPAC Name]
METHOXYCOMPARVIN 5-METHYL ETHER

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

NSC288033 [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: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 203.4±23.6 °C
Index of Refraction: 1.599
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.62
ACD/KOC (pH 5.5): 1412.36
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 167.29
ACD/KOC (pH 7.4): 1337.78
Polar Surface Area: 74 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 273.7±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-011  (Modified Grain method)
    Subcooled liquid VP: 7.99E-009 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):  17.79
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2339
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2396  (months      )
   Biowin4 (Primary Survey Model) :   3.6768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7736
   Biowin6 (MITI Non-Linear Model):   0.5992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7063
 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):  1.07E-006 Pa (7.99E-009 mm Hg)
  Log Koa (Koawin est  ): 16.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  6.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5087 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.134E+004
      Log Koc:  4.496 

 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 = 1.305 (BCF = 20.2)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+011  hours   (9.673E+009 days)
    Half-Life from Model Lake : 2.533E+012  hours   (1.055E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       3.39e-006       0.89         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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