ChemSpider 2D Image | MFCD00491937 | C14H10BrNO

MFCD00491937

  • Molecular FormulaC14H10BrNO
  • Average mass288.139 Da
  • Monoisotopic mass286.994568 Da
  • ChemSpider ID688142

More details:

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

2H-1,4-Benzoxazine, 3-(4-bromophenyl)- [ACD/Index Name]
3-(4-Bromophenyl)-2H-1,4-benzodioxazine
3-(4-Bromophenyl)-2H-1,4-benzoxazine [ACD/IUPAC Name]
3-(4-Bromophényl)-2H-1,4-benzoxazine [French] [ACD/IUPAC Name]
3-(4-bromophenyl)-2h-benzo[b][1,4]oxazine
3-(4-Bromphenyl)-2H-1,4-benzoxazin [German] [ACD/IUPAC Name]
61821-71-4 [RN]
MFCD00491937
[61821-71-4] [RN]
3-(4-BROMOPHENYL)-2H-14-BENZOXAZINE9
More...

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

538566_ALDRICH [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: 375.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 180.7±27.9 °C
Index of Refraction: 1.648
Molar Refractivity: 71.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 575.85
ACD/KOC (pH 5.5): 3269.16
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 589.80
ACD/KOC (pH 7.4): 3348.39
Polar Surface Area: 22 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 196.2±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-005 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):  1.321
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4342 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -4.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6319
   Biowin2 (Non-Linear Model)     :   0.3746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3024
   Biowin6 (MITI Non-Linear Model):   0.1455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1306
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 9.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.000316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0699 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.557E+004
      Log Koc:  4.408 

 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 = 2.940 (BCF = 870.5)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      976.1  hours   (40.67 days)
    Half-Life from Model Lake : 1.079E+004  hours   (449.6 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.73  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       0.26            8            1000       
   Water     13.6            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement