ChemSpider 2D Image | 2-(5-Bromo-2-methoxyphenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one | C17H14BrNO5

2-(5-Bromo-2-methoxyphenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one

  • Molecular FormulaC17H14BrNO5
  • Average mass392.201 Da
  • Monoisotopic mass391.005524 Da
  • ChemSpider ID884310

More details:

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

2-(5-Brom-2-methoxyphenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
2-(5-Bromo-2-methoxyphenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
2-(5-Bromo-2-méthoxyphényl)-6,7-diméthoxy-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
4H-3,1-Benzoxazin-4-one, 2-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy- [ACD/Index Name]
2-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-3,1-benzoxazin-4-one
2-(5-Bromo-2-methoxy-phenyl)-6,7-dimethoxy-benzo[d][1,3]oxazin-4-one
669704-21-6 [RN]
AC1LJLPR
AGN-PC-0JZJLX
AKOS003334653
More...

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

AN-979/42273842 [DBID]
ZINC00692977 [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: 515.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.3±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 89.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.72
    ACD/KOC (pH 5.5): 1882.19
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.73
    ACD/KOC (pH 7.4): 1882.21
    Polar Surface Area: 66 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 258.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-010  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  18.36
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0204
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.5887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6838
   Biowin6 (MITI Non-Linear Model):   0.4448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8261
 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):  6.4E-006 Pa (4.8E-008 mm Hg)
  Log Koa (Koawin est  ): 11.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5571 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.508E+004
      Log Koc:  4.178 

 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 = 1.347 (BCF = 22.23)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.664E+007  hours   (2.777E+006 days)
    Half-Life from Model Lake :  7.27E+008  hours   (3.029E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00248         12.5         1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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