ChemSpider 2D Image | 2,2,10-Trimethyl-2H,5H-pyrano[3,2-c]chromen-5-one | C15H14O3

2,2,10-Trimethyl-2H,5H-pyrano[3,2-c]chromen-5-one

  • Molecular FormulaC15H14O3
  • Average mass242.270 Da
  • Monoisotopic mass242.094299 Da
  • ChemSpider ID10278737

More details:

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

2,2,10-Trimethyl-2H,5H-pyrano[3,2-c]chromen-5-on [German] [ACD/IUPAC Name]
2,2,10-Trimethyl-2H,5H-pyrano[3,2-c]chromen-5-one [ACD/IUPAC Name]
2,2,10-Triméthyl-2H,5H-pyrano[3,2-c]chromén-5-one [French] [ACD/IUPAC Name]
2H,5H-Pyrano[3,2-c][1]benzopyran-5-one, 2,2,10-trimethyl- [ACD/Index Name]
2,2,10-TRIMETHYLPYRANO[3,2-C]CHROMEN-5-ONE
2H,5H-PYRANO[3,2-C][1]BENZOPYRAN-5-ONE,2,2,10-TRIMETHYL- (9CI)
64190-59-6 [RN]
bothrioclinin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 176.6±23.3 °C
Index of Refraction: 1.604
Molar Refractivity: 67.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 563.37
ACD/KOC (pH 5.5): 3240.58
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 563.37
ACD/KOC (pH 7.4): 3240.58
Polar Surface Area: 36 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 195.6±5.0 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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2.69E-005 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):  81.63
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.373E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -4.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3298
   Biowin2 (Non-Linear Model)     :   0.2834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.2755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5478
 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):  0.00359 Pa (2.69E-005 mm Hg)
  Log Koa (Koawin est  ): 7.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000836 
       Octanol/air (Koa) model:  6.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0293 
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.000495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3236 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  361.5
      Log Koc:  2.558 

 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 = 1.558 (BCF = 36.17)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1106  hours   (46.09 days)
    Half-Life from Model Lake :  1.22E+004  hours   (508.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.18  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0216          0.444        1000       
   Water     20              900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.391           8.1e+003     0          
     Persistence Time: 1e+003 hr

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