ChemSpider 2D Image | 5,5-Dimethyl-11-oxo-5H,11H-benzo[c]pyrano[3,2-g]chromene-9-carboxylic acid | C19H14O5

5,5-Dimethyl-11-oxo-5H,11H-benzo[c]pyrano[3,2-g]chromene-9-carboxylic acid

  • Molecular FormulaC19H14O5
  • Average mass322.311 Da
  • Monoisotopic mass322.084137 Da
  • ChemSpider ID65611

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

5,5-Dimethyl-11-Oxo-5H,11H-(2)Benzopyrano(4,3-G)(1)Benzopyran-9-Carboxylic Acid
5,5-Dimethyl-11-oxo-5H,11H-benzo[c]pyrano[3,2-g]chromen-9-carbonsäure [German] [ACD/IUPAC Name]
5,5-Dimethyl-11-oxo-5H,11H-benzo[c]pyrano[3,2-g]chromene-9-carboxylic acid [ACD/IUPAC Name]
5H,11H-Benzo[d]benzo[1,2-b:5,4-b']dipyran-9-carboxylic acid, 5,5-dimethyl-11-oxo- [ACD/Index Name]
Acide 5,5-diméthyl-11-oxo-5H,11H-benzo[c]pyrano[3,2-g]chromène-9-carboxylique [French] [ACD/IUPAC Name]
10,10-DIMETHYL-4-OXO-1,11-DIOXATETRAPHENE-2-CARBOXYLIC ACID
10,10-DIMETHYL-4-OXO-4,10-DIHYDRO-1,11-DIOXATETRAPHENE-2-CARBOXYLIC ACID
11-keto-5,5-dimethyl-isochromeno[4,3-g]chromene-9-carboxylic acid
5,5-Dimethyl-11-oxo-5H,11H-(2)benzopyrano(4,3-g)(1)benzopyran-9-carboxylic acid, compd. with 2-aminoethanol (1:1)
52156-73-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 293381 [DBID]
NSC293381 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 194.0±23.6 °C
Index of Refraction: 1.642
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.00
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 233.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-008 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):  0.3426
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.268E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.8014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5665
   Biowin6 (MITI Non-Linear Model):   0.2731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1525
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  1.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.6282 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.6
      Log Koc:  2.381 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+010  hours   (5.586E+008 days)
    Half-Life from Model Lake : 1.463E+011  hours   (6.094E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       2.65e-005       1.44         1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.4             8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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