ChemSpider 2D Image | 11-Methyl-2,10,12-trioxapentacyclo[,9~.0~6,23~.0~16,20~]tetracosa-1(18),3,5,7,9(22),13(21),14,16,19,23-decaene | C22H16O3


  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID2964275

More details:

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

11-Methyl-2,10,12-trioxapentacyclo[,9.06,23.016,20]tetracosa-1(19),3(24),4,6(23),7,9(22),13(21),14,16(20),17-decaen [German] [ACD/IUPAC Name]
11-Methyl-2,10,12-trioxapentacyclo[,9.06,23.016,20]tetracosa-1(19),3(24),4,6(23),7,9(22),13(21),14,16(20),17-decaene [ACD/IUPAC Name]
11-Méthyl-2,10,12-trioxapentacyclo[,9.06,23.016,20]tétracosa-1(19),3(24),4,6(23),7,9(22),13(21),14,16(20),17-décaène [French] [ACD/IUPAC Name]
11-methyl-2,10,12-trioxapentacyclo[,9.06,23.016,20]tetracosa-1(18),3,5,7,9(22),13(21),14,16,19,23-decaene (non-preferred name)
374598-48-8 [RN]

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

ZINC04825583 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 181.0±21.8 °C
    Index of Refraction: 1.677
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.92
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8652.04
    ACD/KOC (pH 5.5): 22897.04
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8652.04
    ACD/KOC (pH 7.4): 22897.04
    Polar Surface Area: 28 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 262.9±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) =  6.88
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  482.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
        Subcooled liquid VP: 7.41E-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):  0.0008622
           log Kow used: 6.88 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.6006e-005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.73E-009  atm-m3/mole
       Group Method:   4.77E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.312E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.88  (KowWin est)
      Log Kaw used:  -7.150  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.030
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9869
       Biowin2 (Non-Linear Model)     :   0.9939
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2992  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6053  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4324
       Biowin6 (MITI Non-Linear Model):   0.1605
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1848
     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):  9.88E-006 Pa (7.41E-008 mm Hg)
      Log Koa (Koawin est  ): 14.030
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.304 
           Octanol/air (Koa) model:  26.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.916 
           Mackay model           :  0.96 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 207.2677 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.619 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.882E+005
          Log Koc:  5.838 
     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 = 4.598 (BCF = 3.965e+004)
           log Kow used: 6.88 (estimated)
     Volatilization from Water:
        Henry LC:  4.77E-006 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      224.3  hours   (9.345 days)
        Half-Life from Model Lake :       2599  hours   (108.3 days)
     Removal In Wastewater Treatment:
        Total removal:              93.78  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.01  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       0.0185          1.24         1000       
       Water     2.21            900          1000       
       Soil      29.9            1.8e+003     1000       
       Sediment  67.9            8.1e+003     0          
         Persistence Time: 3.02e+003 hr

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