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Search term: RDZGDBJFHDKEDD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6,10-Dihydro-2H-dibenzo[3,4:6,7]cyclohepta[1,2-b]oxirene | C15H12O

6,10-Dihydro-2H-dibenzo[3,4:6,7]cyclohepta[1,2-b]oxirene

  • Molecular FormulaC15H12O
  • Average mass208.255 Da
  • Monoisotopic mass208.088821 Da
  • ChemSpider ID134087

More details:

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

2H-Dibenzo[3,4:6,7]cyclohept[1,2-b]oxirene, 6,10-dihydro- [ACD/Index Name]
6,10-Dihydro-2H-dibenzo[3,4:6,7]cyclohepta[1,2-b]oxiren [German] [ACD/IUPAC Name]
6,10-Dihydro-2H-dibenzo[3,4:6,7]cyclohepta[1,2-b]oxirene [ACD/IUPAC Name]
6,10-Dihydro-2H-dibenzo[3,4:6,7]cyclohepta[1,2-b]oxirène [French] [ACD/IUPAC Name]
16145-11-2 [RN]
5H-Dibenzo(a,d)cycloheptene-10,11-oxide
6H-Dibenzo(3,4:6,7)cyclohept(1,2-b)oxirene, 1a,10b-dihydro-
DCHO

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 263.6±22.8 °C
Index of Refraction: 1.685
Molar Refractivity: 63.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.01
ACD/KOC (pH 5.5): 580.67
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.01
ACD/KOC (pH 7.4): 580.67
Polar Surface Area: 13 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 166.2±5.0 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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000351  (Modified Grain method)
    Subcooled liquid VP: 0.00138 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):  9.447
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.135 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -1.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3557
   Biowin2 (Non-Linear Model)     :   0.0573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1095
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2653
 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):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 5.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  1.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  1.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.2756 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.588 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3166
      Log Koc:  3.501 

 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 = 2.567 (BCF = 368.8)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000638 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.797  hours
    Half-Life from Model Lake :      151.5  hours   (6.313 days)

 Removal In Wastewater Treatment:
    Total removal:              51.75  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    38.67  percent
    Total to Air:               12.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0332          0.435        1000       
   Water     9.67            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  3.99            8.1e+003     0          
     Persistence Time: 961 hr

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