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ChemSpider 2D Image | 2-Amino-4-(3-bromo-4-fluorophenyl)-5-oxo-4H,5H-pyrano[2,3-b]chromene-3-carbonitrile | C19H10BrFN2O3

2-Amino-4-(3-bromo-4-fluorophenyl)-5-oxo-4H,5H-pyrano[2,3-b]chromene-3-carbonitrile

  • Molecular FormulaC19H10BrFN2O3
  • Average mass413.197 Da
  • Monoisotopic mass411.985870 Da
  • ChemSpider ID3202259

More details:

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

2-Amino-4-(3-brom-4-fluorphenyl)-5-oxo-4H,5H-pyrano[2,3-b]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(3-bromo-4-fluorophenyl)-5-oxo-4H,5H-pyrano[2,3-b]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(3-bromo-4-fluorophényl)-5-oxo-4H,5H-pyrano[2,3-b]chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H,5H-Pyrano[2,3-b][1]benzopyran-3-carbonitrile, 2-amino-4-(3-bromo-4-fluorophenyl)-5-oxo- [ACD/Index Name]
2-amino-4-(3-bromo-4-fluorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitri le
2-amino-4-(3-bromo-4-fluorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile

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

Density: 1.7±0.1 g/cm3
Boiling Point: 606.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.6±31.5 °C
Index of Refraction: 1.720
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 841.66
ACD/KOC (pH 5.5): 4310.23
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 847.82
ACD/KOC (pH 7.4): 4341.80
Polar Surface Area: 85 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 237.3±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-011  (Modified Grain method)
    Subcooled liquid VP: 5.36E-009 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):  13.19
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.924 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0626
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1342
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2071
 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):  7.15E-007 Pa (5.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2 
       Octanol/air (Koa) model:  143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5858 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.744375 E-17 cm3/molecule-sec
      Half-Life =     0.199 Days (at 7E11 mol/cm3)
      Half-Life =      4.788 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1871
      Log Koc:  3.272 

 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 = 1.189 (BCF = 15.45)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.152E+009  hours   (3.396E+008 days)
    Half-Life from Model Lake : 8.893E+010  hours   (3.705E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       6.44e-005       1.76         1000       
   Water     4.73            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.575           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

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