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Search term: MF = 'C_{18}H_{14}BrNO'
ChemSpider 2D Image | 8-Bromo-2-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine | C18H14BrNO

8-Bromo-2-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine

  • Molecular FormulaC18H14BrNO
  • Average mass340.214 Da
  • Monoisotopic mass339.025879 Da
  • ChemSpider ID623925

More details:

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

1H-Naphth[1,2-e][1,3]oxazine, 8-bromo-2,3-dihydro-2-phenyl- [ACD/Index Name]
8-Brom-2-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazin [German] [ACD/IUPAC Name]
8-Bromo-2-phenyl-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazine [ACD/IUPAC Name]
8-Bromo-2-phényl-2,3-dihydro-1H-naphto[1,2-e][1,3]oxazine [French] [ACD/IUPAC Name]
374920-38-4 [RN]
8-BROMO-2-PHENYL-1,3-DIHYDROBENZO[F][1,3]BENZOXAZINE

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

ChemDiv3_002513 [DBID]
EU-0008989 [DBID]
ZINC00111220 [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: 498.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.3±28.7 °C
    Index of Refraction: 1.690
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4393.27
    ACD/KOC (pH 5.5): 14094.95
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4394.58
    ACD/KOC (pH 7.4): 14099.16
    Polar Surface Area: 12 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 232.9±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  0.2585
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2737 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 :   3.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -4.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0507
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0699  (months      )
   Biowin4 (Primary Survey Model) :   2.9105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0990
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4284
 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):  0.000531 Pa (3.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 378.8017 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.330 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    70.349998 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.458 Min
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3967
      Log Koc:  3.598 

 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 = 3.302 (BCF = 2004)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3409  hours   (142 days)
    Half-Life from Model Lake : 3.734E+004  hours   (1556 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00488         0.248        1000       
   Water     7.52            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  35.2            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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