ChemSpider 2D Image | 3-(ALLYLOXY)-10-ETHYL-11-PHENYL DIBENZ(B,F)OXEPINE | C25H22O2

3-(ALLYLOXY)-10-ETHYL-11-PHENYL DIBENZ(B,F)OXEPINE

  • Molecular FormulaC25H22O2
  • Average mass354.441 Da
  • Monoisotopic mass354.161987 Da
  • ChemSpider ID49801

More details:

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

3-(ALLYLOXY)-10-ETHYL-11-PHENYL DIBENZ(B,F)OXEPINE
3-(Allyloxy)-10-ethyl-11-phenyldibenzo[b,f]oxepin [German] [ACD/IUPAC Name]
3-(Allyloxy)-10-ethyl-11-phenyldibenzo[b,f]oxepine [ACD/IUPAC Name]
3-(Allyloxy)-10-éthyl-11-phényldibenzo[b,f]oxépine [French] [ACD/IUPAC Name]
83807-07-2 [RN]
Dibenz[b,f]oxepin, 10-ethyl-11-phenyl-3-(2-propen-1-yloxy)- [ACD/Index Name]
10-ethyl-11-phenyl-3-(prop-2-en-1-yloxy)dibenzo[b,f]oxepine
3-(Allyloxy)-10-ethyl-11-phenyldibenz(b,f,)oxepine
3-Allyloxy-10-ethyl-11-phenyl-dibenzo[b,f]oxepine
Dibenz(b,f)oxepine, 3-(allyloxy)-10-ethyl-11-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z1CP60928Q [DBID]
BRN 5611180 [DBID]
UNII:Z1CP60928Q [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 488.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 178.7±28.0 °C
Index of Refraction: 1.602
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.25
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 165200.88
ACD/KOC (pH 5.5): 189073.17
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 165200.88
ACD/KOC (pH 7.4): 189073.17
Polar Surface Area: 18 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 318.0±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.0001102
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011281 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 :   8.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -5.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9707
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2645
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0170
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5754 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1966.799805 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.839 Min
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.146E+007
      Log Koc:  7.059 

 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 = 3.792 (BCF = 6188)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+004  hours   (516.7 days)
    Half-Life from Model Lake : 1.354E+005  hours   (5643 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000216        0.0138       1000       
   Water     1.95            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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