ChemSpider 2D Image | 4,5-Dihydro-1,4,4,7-tetramethyl-1,5-ethano-1H-2,3-benzodioxepin | C15H20O2

4,5-Dihydro-1,4,4,7-tetramethyl-1,5-ethano-1H-2,3-benzodioxepin

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID8574497

More details:

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

1,5-Ethano-1H-2,3-benzodioxepin, 4,5-dihydro-1,4,4,7-tetramethyl- [ACD/Index Name]
168207-85-0 [RN]
4,5-Dihydro-1,4,4,7-tetramethyl-1,5-ethano-1H-2,3-benzodioxepin
4,8,11,11-Tetramethyl-9,10-dioxatricyclo[6.3.2.02,7]trideca-2,4,6-trien [German] [ACD/IUPAC Name]
4,8,11,11-Tetramethyl-9,10-dioxatricyclo[6.3.2.02,7]trideca-2,4,6-triene [ACD/IUPAC Name]
4,8,11,11-Tétraméthyl-9,10-dioxatricyclo[6.3.2.02,7]tridéca-2,4,6-triène [French] [ACD/IUPAC Name]
10,11-Epidioxycalamene
10,12-Peroxycalamenene
4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.02,7]trideca-2,4,6-triene
4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.02,7]trideca-2,4,6-triene

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 95.2±34.2 °C
Index of Refraction: 1.522
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1398.86
ACD/KOC (pH 5.5): 6213.61
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1398.86
ACD/KOC (pH 7.4): 6213.61
Polar Surface Area: 18 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 222.0±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000342  (Modified Grain method)
    Subcooled liquid VP: 0.00145 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):  1.257
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.317E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3784
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1118  (months      )
   Biowin4 (Primary Survey Model) :   3.0686  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.1276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0505
 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):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 7.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  4.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.000368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8867 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.861E+004
      Log Koc:  4.836 

 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 = 3.242 (BCF = 1744)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.744  hours
    Half-Life from Model Lake :      201.4  hours   (8.391 days)

 Removal In Wastewater Treatment:
    Total removal:              81.58  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.76  percent
    Total to Air:                1.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.338           12.3         1000       
   Water     6.17            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2e+003 hr

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