ChemSpider 2D Image | 2,2'-Dicyclohexyl-4H,4'H-6,6'-bi-3,1-benzoxazine-4,4'-dione | C28H28N2O4

2,2'-Dicyclohexyl-4H,4'H-6,6'-bi-3,1-benzoxazine-4,4'-dione

  • Molecular FormulaC28H28N2O4
  • Average mass456.533 Da
  • Monoisotopic mass456.204895 Da
  • ChemSpider ID1692606

More details:

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

[6,6'-Bi-4H-3,1-benzoxazine]-4,4'-dione, 2,2'-dicyclohexyl- [ACD/Index Name]
2,2'-Dicyclohexyl-4H,4'H-6,6'-bi-3,1-benzoxazin-4,4'-dion [German] [ACD/IUPAC Name]
2,2'-Dicyclohexyl-4H,4'H-6,6'-bi-3,1-benzoxazine-4,4'-dione [ACD/IUPAC Name]
2,2'-Dicyclohexyl-4H,4'H-6,6'-bi-3,1-benzoxazine-4,4'-dione [French] [ACD/IUPAC Name]
2,2'-Dicyclohexyl-[6,6']bi[benzo[d][1,3]oxazinyl]-4,4'-dione
2-cyclohexyl-6-(2-cyclohexyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one
2-cyclohexyl-6-(2-cyclohexyl-4-oxobenzo[d]1,3-oxazin-6-yl)benzo[d]1,3-oxazin-4-one
312279-67-7 [RN]

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

A1757/0074615 [DBID]
BAS 00762314 [DBID]
ZINC02935946 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 679.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 264.8±28.7 °C
    Index of Refraction: 1.699
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13113.42
    ACD/KOC (pH 5.5): 30835.39
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13113.42
    ACD/KOC (pH 7.4): 30835.39
    Polar Surface Area: 77 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 328.7±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-012 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):  0.01098
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.018E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -7.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8786
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3129
   Biowin6 (MITI Non-Linear Model):   0.0505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5140
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4831 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.248E+006
      Log Koc:  6.860 

 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 = 3.891 (BCF = 7773)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.214E+006  hours   (9.226E+004 days)
    Half-Life from Model Lake : 2.415E+007  hours   (1.006E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.118           10.5         1000       
   Water     3.97            900          1000       
   Soil      40.7            1.8e+003     1000       
   Sediment  55.2            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement