ChemSpider 2D Image | 4-Methoxy-2,11-dioxatricyclo[13.2.2.1~3,7~]icosa-1(17),3(20),4,6,13,15,18-heptaen-10-one | C19H18O4

4-Methoxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,13,15,18-heptaen-10-one

  • Molecular FormulaC19H18O4
  • Average mass310.344 Da
  • Monoisotopic mass310.120514 Da
  • ChemSpider ID9111037

  • Double-bond stereo - Double-bond stereo

More details:

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

2,11-Dioxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),13,15,17,18-heptaen-10-one, 4-methoxy- [ACD/Index Name]
4-Methoxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,13,15,18-heptaen-10-on [German] [ACD/IUPAC Name]
4-Methoxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,13,15,18-heptaen-10-one [ACD/IUPAC Name]
4-Méthoxy-2,11-dioxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,13,15,18-heptaén-10-one [French] [ACD/IUPAC Name]
(Z)-4-Methoxy-2,11-dioxa-tricyclo[13.2.2.1*3,7*]icosa-1(18),3,5,7(20),13,15(19),16-heptaen-10-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 228.6±30.2 °C
Index of Refraction: 1.558
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.74
ACD/KOC (pH 5.5): 1170.03
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.74
ACD/KOC (pH 7.4): 1170.03
Polar Surface Area: 45 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 268.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.1559
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-009  atm-m3/mole
   Group Method:   1.62E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -6.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0925
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5771
   Biowin6 (MITI Non-Linear Model):   0.4809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1075
 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):  3.75E-005 Pa (2.81E-007 mm Hg)
  Log Koa (Koawin est  ): 10.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0801 
       Octanol/air (Koa) model:  0.0212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.743 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0536 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.454E+004
      Log Koc:  4.649 

 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 = 2.659 (BCF = 456.2)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.367E+004  hours   (2653 days)
    Half-Life from Model Lake : 6.947E+005  hours   (2.895E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0419          1.18         1000       
   Water     15.2            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  8.27            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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