ChemSpider 2D Image | 7-BROMO-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE | C9H10BrNO

7-BROMO-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE

  • Molecular FormulaC9H10BrNO
  • Average mass228.086 Da
  • Monoisotopic mass226.994568 Da
  • ChemSpider ID2056723

More details:

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

154264-95-6 [RN]
2H-1,4-Benzoxazine, 7-bromo-3,4-dihydro-4-methyl- [ACD/Index Name]
7-Brom-4-methyl-3,4-dihydro-2H-1,4-benzoxazin [German] [ACD/IUPAC Name]
7-BROMO-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE [ACD/IUPAC Name]
7-Bromo-4-méthyl-3,4-dihydro-2H-1,4-benzoxazine [French] [ACD/IUPAC Name]
[154264-95-6] [RN]
2H-1,4-Benzoxazine,7-bromo-3,4-dihydro-4-methyl-
598-50-5 [RN]
7-Bromo-3,4-dihydro-4-methyl-2H-1,4-benzoxazine
7-bromo-3,4-dihydro-4-methyl-2H-benzo[b][1,4]oxazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD02681913 [DBID]
ZINC04272069 [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: 309.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 140.8±27.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 51.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 79.94
    ACD/KOC (pH 5.5): 735.88
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 107.26
    ACD/KOC (pH 7.4): 987.32
    Polar Surface Area: 12 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 154.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00208  (Modified Grain method)
    Subcooled liquid VP: 0.00599 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):  4.251e+004
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8031e+005 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 :   4.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -4.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0402
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1054
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6771
 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):  0.799 Pa (0.00599 mm Hg)
  Log Koa (Koawin est  ): 5.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-006 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000136 
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3563 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.988400 E-17 cm3/molecule-sec
      Half-Life =     1.159 Days (at 7E11 mol/cm3)
      Half-Life =     27.827 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.87
      Log Koc:  1.838 

 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 = 0.087 (BCF = 1.222)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2122  hours   (88.42 days)
    Half-Life from Model Lake : 2.328E+004  hours   (969.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           1.21         1000       
   Water     49.3            900          1000       
   Soil      50.5            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 596 hr

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