ChemSpider 2D Image | 2EXS38428U | C16H11F3N2O2

2EXS38428U

  • Molecular FormulaC16H11F3N2O2
  • Average mass320.266 Da
  • Monoisotopic mass320.077271 Da
  • ChemSpider ID345420

More details:

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

165179-35-1 [RN]
2EXS38428U
4H-1-Benzopyran-4-one, 5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methyl- [ACD/Index Name]
5-AMINO-2-(4-AMINO-3-FLUOROPHENYL)-6,8-DIFLUORO-7-METHYL-4H-1-BENZOPYRAN-4-ONE
5-Amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methyl-4H-chromen-4-one [ACD/IUPAC Name]
5-Amino-2-(4-amino-3-fluorophényl)-6,8-difluoro-7-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
5-Amino-2-(4-amino-3-fluorphenyl)-6,8-difluor-7-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 5-amino-2-(4-amino-3-fluorophenyl)-6, 8-difluoro-7-methyl-
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methyl-4-chromenone
5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methylchromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_031035 [DBID]
NCIMech_000858 [DBID]
NSC686288 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 511.8±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: 263.3±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.75
ACD/KOC (pH 5.5): 411.99
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.16
ACD/KOC (pH 7.4): 417.40
Polar Surface Area: 78 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 212.7±3.0 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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 5.33E-007 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):  36.26
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -12.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.1090
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8452  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1957  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1186
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6650
 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):  7.11E-005 Pa (5.33E-007 mm Hg)
  Log Koa (Koawin est  ): 15.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.604 
       Mackay model           :  0.772 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.5510 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5036
      Log Koc:  3.702 

 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 = 0.633 (BCF = 4.299)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+011  hours   (5.519E+009 days)
    Half-Life from Model Lake : 1.445E+012  hours   (6.021E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       5.68e-008       0.781        1000       
   Water     8.25            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 5.91e+003 hr

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