ChemSpider 2D Image | 6-Bromo-2-(4-nitrophenyl)-4-phenyl-1,4-dihydro-2H-3,1-benzoxazine | C20H15BrN2O3

6-Bromo-2-(4-nitrophenyl)-4-phenyl-1,4-dihydro-2H-3,1-benzoxazine

  • Molecular FormulaC20H15BrN2O3
  • Average mass411.249 Da
  • Monoisotopic mass410.026611 Da
  • ChemSpider ID4368882

More details:

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

2H-3,1-Benzoxazine, 6-bromo-1,4-dihydro-2-(4-nitrophenyl)-4-phenyl- [ACD/Index Name]
6-Brom-2-(4-nitrophenyl)-4-phenyl-1,4-dihydro-2H-3,1-benzoxazin [German] [ACD/IUPAC Name]
6-Bromo-2-(4-nitrophenyl)-4-phenyl-1,4-dihydro-2H-3,1-benzoxazine [ACD/IUPAC Name]
6-Bromo-2-(4-nitrophényl)-4-phényl-1,4-dihydro-2H-3,1-benzoxazine [French] [ACD/IUPAC Name]
385405-46-9 [RN]
6-bromo-2-(4-nitrophenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine
6-bromo-2-{4-nitrophenyl}-4-phenyl-1,4-dihydro-2H-3,1-benzoxazine
AC1NQILS
AGN-PC-0K8SX4
HMS647M02
More...

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

AF-399/15284019 [DBID]
ChemDiv1_021386 [DBID]
EU-0037643 [DBID]
ZINC02087705 [DBID]
ZINC02087710 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 550.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.5±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 101.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6787.78
    ACD/KOC (pH 5.5): 19246.02
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6787.83
    ACD/KOC (pH 7.4): 19246.16
    Polar Surface Area: 67 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 279.7±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-008 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):  1.724
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1351
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1875  (months      )
   Biowin4 (Primary Survey Model) :   3.2198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4944
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1061
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.4708 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.161 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.313E+004
      Log Koc:  4.969 

 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 = 2.724 (BCF = 529.8)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.188E+007  hours   (3.412E+006 days)
    Half-Life from Model Lake : 8.933E+008  hours   (3.722E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00472         0.9          1000       
   Water     8.64            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  7.59            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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