ChemSpider 2D Image | Methyl 5-hydroxy-2,2,8,8-tetramethyl-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromene-6-carboxylate | C18H24O5

Methyl 5-hydroxy-2,2,8,8-tetramethyl-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromene-6-carboxylate

  • Molecular FormulaC18H24O5
  • Average mass320.380 Da
  • Monoisotopic mass320.162384 Da
  • ChemSpider ID313446

More details:

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

2H,8H-Benzo[1,2-b:3,4-b']dipyran-6-carboxylic acid, 3,4,9,10-tetrahydro-5-hydroxy-2,2,8,8-tetramethyl-, methyl ester [ACD/Index Name]
5-Hydroxy-2,2,8,8-tétraméthyl-3,4,9,10-tétrahydro-2H,8H-pyrano[2,3-f]chromène-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-hydroxy-2,2,8,8-tetramethyl-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromene-6-carboxylate [ACD/IUPAC Name]
Methyl-5-hydroxy-2,2,8,8-tetramethyl-3,4,9,10-tetrahydro-2H,8H-pyrano[2,3-f]chromen-6-carboxylat [German] [ACD/IUPAC Name]
Benzo[1,2-b:3,4-b']dipyran-6-carboxylic acid, 2,3,4,8,9, 10-hexahydro-5-hydroxy-2,2,8,8-tetramethyl-, methyl ester
Benzo[1,2-b:3,4-b']dipyran-6-carboxylic acid, 2,3,4,8,9,10-hexahydro-5-hydroxy-2,2,8,8-tetramethyl-, methyl ester
Benzo[1,2-b3,4-b']dipyran-6-carboxylic acid der.

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

AIDS012658 [DBID]
AIDS-012658 [DBID]
NCI60_004472 [DBID]
NSC600166 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 157.9±22.2 °C
Index of Refraction: 1.531
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8021.97
ACD/KOC (pH 5.5): 21690.56
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 7999.92
ACD/KOC (pH 7.4): 21630.94
Polar Surface Area: 65 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 278.3±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-008  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  0.1313
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   2.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.568E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8903
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9976  (months      )
   Biowin4 (Primary Survey Model) :   3.3644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6228
   Biowin6 (MITI Non-Linear Model):   0.4938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1052
 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):  0.000127 Pa (9.52E-007 mm Hg)
  Log Koa (Koawin est  ): 12.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.6010 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4914
      Log Koc:  3.691 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.306E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.526  years  
  Kb Half-Life at pH 7:      95.256  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.197 (BCF = 1.574e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.087E+004  hours   (2120 days)
    Half-Life from Model Lake : 5.551E+005  hours   (2.313E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.0116          1.21         1000       
   Water     2.11            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  62.9            1.3e+004     0          
     Persistence Time: 4.36e+003 hr

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