ChemSpider 2D Image | 4,7-Diphenyl-5-oxa-6-azaindene | C19H13NO

4,7-Diphenyl-5-oxa-6-azaindene

  • Molecular FormulaC19H13NO
  • Average mass271.313 Da
  • Monoisotopic mass271.099701 Da
  • ChemSpider ID472680

More details:

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

1,4-Diphenylcyclopenta[d][1,2]oxazin [German] [ACD/IUPAC Name]
1,4-Diphenylcyclopenta[d][1,2]oxazine [ACD/IUPAC Name]
1,4-Diphénylcyclopenta[d][1,2]oxazine [French] [ACD/IUPAC Name]
4,7-Diphenyl-5-oxa-6-azaindene
Cyclopent[d][1,2]oxazine, 1,4-diphenyl- [ACD/Index Name]
109940-24-1 [RN]
BLT-3

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

CBDivE_002388 [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: 491.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 201.2±22.1 °C
Index of Refraction: 1.635
Molar Refractivity: 84.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 898.38
ACD/KOC (pH 5.5): 4525.70
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 898.38
ACD/KOC (pH 7.4): 4525.70
Polar Surface Area: 22 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 235.6±7.0 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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-007  (Modified Grain method)
    Subcooled liquid VP: 7.59E-006 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):  0.9218
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8746
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0057
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0976
 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):  0.00101 Pa (7.59E-006 mm Hg)
  Log Koa (Koawin est  ): 8.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  4.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0967 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.00355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5867 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.481E+006
      Log Koc:  6.171 

 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 = 3.168 (BCF = 1471)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      70.08  hours   (2.92 days)
    Half-Life from Model Lake :      902.6  hours   (37.61 days)

 Removal In Wastewater Treatment:
    Total removal:              78.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.57  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0288          0.8          1000       
   Water     11.1            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  26.6            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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