Found 1 result

Search term: QGWIWFYYOXOHHV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 11-Methyl-2,10,12-trioxapentacyclo[11.5.3.3~3,9~.0~6,23~.0~16,20~]tetracosa-1(18),3,5,7,9(22),13(21),14,16,19,23-decaene | C22H16O3

11-Methyl-2,10,12-trioxapentacyclo[11.5.3.33,9.06,23.016,20]tetracosa-1(18),3,5,7,9(22),13(21),14,16,19,23-decaene

  • 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[11.5.3.33,9.06,23.016,20]tetracosa-1(18),3,5,7,9(22),13(21),14,16,19,23-decaene
11-Methyl-2,10,12-trioxapentacyclo[11.5.3.33,9.06,23.016,20]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[11.5.3.33,9.06,23.016,20]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[11.5.3.33,9.06,23.016,20]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[11.5.3.33,9.06,23.016,20]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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


    Advertisement