ChemSpider 2D Image | Ophiopogonanone F | C20H22O7

Ophiopogonanone F

  • Molecular FormulaC20H22O7
  • Average mass374.384 Da
  • Monoisotopic mass374.136566 Da
  • ChemSpider ID4476815

More details:

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

4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-5,8-dimethoxy-6-methyl- [ACD/Index Name]
7-Hydroxy-3-(2-hydroxy-4-methoxybenzyl)-5,8-dimethoxy-6-methyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(2-hydroxy-4-methoxybenzyl)-5,8-dimethoxy-6-methyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(2-hydroxy-4-méthoxybenzyl)-5,8-diméthoxy-6-méthyl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
Ophiopogonanone F
588706-67-6 [RN]
7-Hydroxy-5,8-dimethoxy-6-methyl-3-(2'-hydroxy-4'-methoxybenzyl)chroman-4-one
MFCD28100682

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 219.3±25.0 °C
Index of Refraction: 1.598
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 306.56
ACD/KOC (pH 5.5): 2092.71
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 208.34
ACD/KOC (pH 7.4): 1422.21
Polar Surface Area: 94 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 287.2±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-010 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):  23.47
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-020  atm-m3/mole
   Group Method:   3.88E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.498E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -17.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4447
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0799  (months      )
   Biowin4 (Primary Survey Model) :   3.5362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6693
   Biowin6 (MITI Non-Linear Model):   0.3839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2186
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 20.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  1.94E+008 
   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 = 235.0310 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.121E+004
      Log Koc:  4.960 

 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 = 1.033 (BCF = 10.78)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.92E+012  hours   (1.217E+011 days)
    Half-Life from Model Lake : 3.185E+013  hours   (1.327E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.62e-005       1.09         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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