ChemSpider 2D Image | 6-({[2-(3-Bromo-4-oxo-2,5-cyclohexadien-1-ylidene)-2,3-dihydro-1,3-benzoxazol-5-yl]amino}methylene)-4-chloro-2-methoxy-2,4-cyclohexadien-1-one | C21H14BrClN2O4

6-({[2-(3-Bromo-4-oxo-2,5-cyclohexadien-1-ylidene)-2,3-dihydro-1,3-benzoxazol-5-yl]amino}methylene)-4-chloro-2-methoxy-2,4-cyclohexadien-1-one

  • Molecular FormulaC21H14BrClN2O4
  • Average mass473.704 Da
  • Monoisotopic mass471.982544 Da
  • ChemSpider ID5232426

More details:

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

2,4-Cyclohexadien-1-one, 6-[[[2-(3-bromo-4-oxo-2,5-cyclohexadien-1-ylidene)-2,3-dihydro-5-benzoxazolyl]amino]methylene]-4-chloro-2-methoxy- [ACD/Index Name]
6-({[2-(3-Brom-4-oxo-2,5-cyclohexadien-1-yliden)-2,3-dihydro-1,3-benzoxazol-5-yl]amino}methylen)-4-chlor-2-methoxy-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
6-({[2-(3-Bromo-4-oxo-2,5-cyclohexadien-1-ylidene)-2,3-dihydro-1,3-benzoxazol-5-yl]amino}methylene)-4-chloro-2-methoxy-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
6-({[2-(3-Bromo-4-oxo-2,5-cyclohexadién-1-ylidène)-2,3-dihydro-1,3-benzoxazol-5-yl]amino}méthylène)-4-chloro-2-méthoxy-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 511.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.4±30.1 °C
Index of Refraction: 1.720
Molar Refractivity: 111.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.78
ACD/KOC (pH 5.5): 203.46
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.78
ACD/KOC (pH 7.4): 203.46
Polar Surface Area: 77 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 282.9±5.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-010 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):  8.828
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.869E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -14.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3048
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6264  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4203
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0451
 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):  2.23E-008 Pa (1.67E-010 mm Hg)
  Log Koa (Koawin est  ): 17.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  135 
       Octanol/air (Koa) model:  2.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.0151 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.059 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.732830 E-17 cm3/molecule-sec
      Half-Life =     0.661 Days (at 7E11 mol/cm3)
      Half-Life =     15.872 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  404.8
      Log Koc:  2.607 

 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 = 1.173 (BCF = 14.88)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+013  hours   (9.139E+011 days)
    Half-Life from Model Lake : 2.393E+014  hours   (9.969E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.63e-006       0.913        1000       
   Water     13.4            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.44e+003 hr

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