ChemSpider 2D Image | Methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromene-5-carboxylate | C19H26O5

Methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromene-5-carboxylate

  • Molecular FormulaC19H26O5
  • Average mass334.407 Da
  • Monoisotopic mass334.178009 Da
  • ChemSpider ID744110

More details:

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

10-Méthoxy-2,2,8,8-tétraméthyl-3,4,7,8-tétrahydro-2H,6H-pyrano[3,2-g]chromène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H,6H-Benzo[1,2-b:5,4-b']dipyran-5-carboxylic acid, 3,4,7,8-tetrahydro-10-methoxy-2,2,8,8-tetramethyl-, methyl ester [ACD/Index Name]
Methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromene-5-carboxylate [ACD/IUPAC Name]
Methyl-10-methoxy-2,2,8,8-tetramethyl-3,4,7,8-tetrahydro-2H,6H-pyrano[3,2-g]chromen-5-carboxylat [German] [ACD/IUPAC Name]
724446-41-7 [RN]
methyl 10-methoxy-2,2,8,8-tetramethyl-2,3,4,6,7,8-hexahydropyrano[3,2-g]chromene-5-carboxylate
methyl 10-methoxy-2,2,8,8-tetramethyl-3,4,6,7-tetrahydropyrano[3,2-g]chromene-5-carboxylate

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

AP-960/42656336 [DBID]
ZINC00386248 [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: 408.2±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 176.1±19.6 °C
    Index of Refraction: 1.510
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2701.63
    ACD/KOC (pH 5.5): 9952.99
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2701.63
    ACD/KOC (pH 7.4): 9952.99
    Polar Surface Area: 54 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 303.9±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) =  5.67
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  398.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  158.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
        Subcooled liquid VP: 8.87E-006 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):  0.1116
           log Kow used: 5.67 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.26461 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.31E-009  atm-m3/mole
       Group Method:   1.47E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.510E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.67  (KowWin est)
      Log Kaw used:  -6.420  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.090
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8997
       Biowin2 (Non-Linear Model)     :   0.9989
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8521  (months      )
       Biowin4 (Primary Survey Model) :   3.3816  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7124
       Biowin6 (MITI Non-Linear Model):   0.6045
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0875
     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):  0.00118 Pa (8.87E-006 mm Hg)
      Log Koa (Koawin est  ): 12.090
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00254 
           Octanol/air (Koa) model:  0.302 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0839 
           Mackay model           :  0.169 
           Octanol/air (Koa) model:  0.96 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  80.6379 E-12 cm3/molecule-sec
          Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.592 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9495
          Log Koc:  3.977 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.805E-002  L/mol-sec
      Kb Half-Life at pH 8:     117.891  days   
      Kb Half-Life at pH 7:       3.228  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.662 (BCF = 4593)
           log Kow used: 5.67 (estimated)
     Volatilization from Water:
        Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      730.2  hours   (30.43 days)
        Half-Life from Model Lake :       8119  hours   (338.3 days)
     Removal In Wastewater Treatment:
        Total removal:              90.08  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.32  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       0.0447          3.18         1000       
       Water     4.42            1.44e+003    1000       
       Soil      43.8            2.88e+003    1000       
       Sediment  51.8            1.3e+004     0          
         Persistence Time: 3.22e+003 hr

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