ChemSpider 2D Image | Cirsilineol | C18H16O7


  • Molecular FormulaC18H16O7
  • Average mass344.315 Da
  • Monoisotopic mass344.089600 Da
  • ChemSpider ID142644

More details:

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

41365-32-6 [RN]
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy- [ACD/Index Name]
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one [ACD/IUPAC Name]
5-Hydroxy-2-(4-hydroxy-3-méthoxyphényl)-6,7-diméthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
Cirsilineol [Wiki]

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

AIDS134790 [DBID]
AIDS-134790 [DBID]
C10032 [DBID]
NSC633556 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 215.2±23.6 °C
Index of Refraction: 1.627
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 25.36
ACD/KOC (pH 5.5): 337.91
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 29.31
Polar Surface Area: 94 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 248.1±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-012  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  45.53
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.622E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -14.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3497
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7552
   Biowin6 (MITI Non-Linear Model):   0.5631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6237
 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):  7.49E-008 Pa (5.62E-010 mm Hg)
  Log Koa (Koawin est  ): 16.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40 
       Octanol/air (Koa) model:  2.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.1838 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.93E+004
      Log Koc:  4.467 

 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 = 0.415 (BCF = 2.598)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+013  hours   (4.438E+011 days)
    Half-Life from Model Lake : 1.162E+014  hours   (4.841E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.85e-006       0.775        1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr


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