ChemSpider 2D Image | 2-(5-Bromo-2-furyl)-4H-3,1-benzoxazin-4-one | C12H6BrNO3

2-(5-Bromo-2-furyl)-4H-3,1-benzoxazin-4-one

  • Molecular FormulaC12H6BrNO3
  • Average mass292.085 Da
  • Monoisotopic mass290.953094 Da
  • ChemSpider ID1053965

More details:

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

2-(5-Brom-2-furyl)-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
2-(5-Bromo-2-furyl)-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
2-(5-Bromo-2-furyl)-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
4H-3,1-Benzoxazin-4-one, 2-(5-bromo-2-furanyl)- [ACD/Index Name]
2-(5-bromo-2-furyl)-3,1-benzoxazin-4-one
2-(5-bromofuran-2-yl)-4H-3,1-benzoxazin-4-one
2-(5-Bromo-furan-2-yl)-benzo[d][1,3]oxazin-4-one

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

MLS000538537 [DBID]
SMR000144574 [DBID]
ZINC01065669 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 371.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.3±24.6 °C
Index of Refraction: 1.694
Molar Refractivity: 64.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.74
ACD/KOC (pH 5.5): 1470.07
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 186.77
ACD/KOC (pH 7.4): 1470.30
Polar Surface Area: 52 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 167.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-007  (Modified Grain method)
    Subcooled liquid VP: 8.66E-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):  147.6
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6723
   Biowin2 (Non-Linear Model)     :   0.7795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4030
   Biowin6 (MITI Non-Linear Model):   0.2249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4354
 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):  0.00115 Pa (8.66E-006 mm Hg)
  Log Koa (Koawin est  ): 7.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  1.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0858 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.00114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7044 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4948
      Log Koc:  3.694 

 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 = 1.073 (BCF = 11.82)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+004  hours   (498.2 days)
    Half-Life from Model Lake : 1.306E+005  hours   (5441 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.259           8.1          1000       
   Water     23.2            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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