ChemSpider 2D Image | Lapachenole | C16H16O2

Lapachenole

  • Molecular FormulaC16H16O2
  • Average mass240.297 Da
  • Monoisotopic mass240.115036 Da
  • ChemSpider ID152480

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

2H-Naphtho(1,2-b)pyran, 6-methoxy-2,2-dimethyl-
2H-Naphtho[1,2-b]pyran, 6-methoxy-2,2-dimethyl- [ACD/Index Name]
573-13-7 [RN]
6-Methoxy-2,2-dimethyl-2H-benzo[h]chromen [German] [ACD/IUPAC Name]
6-Methoxy-2,2-dimethyl-2H-benzo[h]chromene [ACD/IUPAC Name]
6-Méthoxy-2,2-diméthyl-2H-benzo[h]chromène [French] [ACD/IUPAC Name]
6-Methoxy-2,2-dimethyl-2H-naphtho[1,2-b]pyran
Lapachenole
6-methoxy-2,2-dimethylbenzo[h]chromene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL461774/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09950 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 152.0±27.1 °C
Index of Refraction: 1.592
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2774.97
ACD/KOC (pH 5.5): 10145.65
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2774.97
ACD/KOC (pH 7.4): 10145.65
Polar Surface Area: 18 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 217.1±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  1.705
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.837E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -4.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7130
   Biowin2 (Non-Linear Model)     :   0.9145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5100
   Biowin6 (MITI Non-Linear Model):   0.3427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0050
 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):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 9.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.000564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.0431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.9102 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8181
      Log Koc:  3.913 

 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 = 3.083 (BCF = 1210)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1050  hours   (43.73 days)
    Half-Life from Model Lake : 1.158E+004  hours   (482.5 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0331          0.945        1000       
   Water     12.5            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  23.4            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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