ChemSpider 2D Image | 1,6-Dimethyl-11H-benzo[h]furo[3,2-c]chromen-11-one | C17H12O3

1,6-Dimethyl-11H-benzo[h]furo[3,2-c]chromen-11-one

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID8440248

More details:

Featured data source
Natural Product Updates

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

1,6-Dimethyl-11H-benzo[h]furo[3,2-c]chromen-11-on [German] [ACD/IUPAC Name]
1,6-Dimethyl-11H-benzo[h]furo[3,2-c]chromen-11-one [ACD/IUPAC Name]
1,6-Diméthyl-11H-benzo[h]furo[3,2-c]chromén-11-one [French] [ACD/IUPAC Name]
11H-Furo[2,3-d]naphtho[1,2-b]pyran-11-one, 1,6-dimethyl- [ACD/Index Name]
4,17-Dimethyl-11,15-dioxa-cyclopenta[a]phenanthren-12-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL364132/
neo-tanschinlactone
neo-tanshinlactone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±22.9 °C
Index of Refraction: 1.664
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2023.26
ACD/KOC (pH 5.5): 8092.24
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2023.26
ACD/KOC (pH 7.4): 8092.24
Polar Surface Area: 39 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 203.1±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-008  (Modified Grain method)
    Subcooled liquid VP: 7.14E-007 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):  1.22
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.755E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -4.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9052
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4019
   Biowin6 (MITI Non-Linear Model):   0.2104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3082
 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):  9.52E-005 Pa (7.14E-007 mm Hg)
  Log Koa (Koawin est  ): 8.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0315 
       Octanol/air (Koa) model:  4.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.716 
       Octanol/air (Koa) model:  0.00384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5935 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.841E+004
      Log Koc:  4.453 

 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 = 2.093 (BCF = 123.9)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1794  hours   (74.76 days)
    Half-Life from Model Lake : 1.971E+004  hours   (821.2 days)

 Removal In Wastewater Treatment:
    Total removal:              16.37  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0951          2.41         1000       
   Water     17.2            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  1.7             8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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