ChemSpider 2D Image | MFCD03934054 | C17H12BrF3N2O3

MFCD03934054

  • Molecular FormulaC17H12BrF3N2O3
  • Average mass429.188 Da
  • Monoisotopic mass427.998322 Da
  • ChemSpider ID4313937

More details:






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

3-Amino-6-(4-bromophényl)-4-(trifluorométhyl)furo[2,3-b]pyridine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
477320-34-6 [RN]
Ethyl 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-amino-6-(4-bromphenyl)-4-(trifluormethyl)furo[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
Furo[2,3-b]pyridine-2-carboxylic acid, 3-amino-6-(4-bromophenyl)-4-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
MFCD03934054
ET 3-AMINO-6-(4-BR-PHENYL)-4-(TRIFLUOROMETHYL)FURO(2,3-B)PYRIDINE-2-CARBOXYLATE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 514.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2806.37
ACD/KOC (pH 5.5): 10227.68
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2806.38
ACD/KOC (pH 7.4): 10227.71
Polar Surface Area: 78 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 271.2±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.51E-008 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):  0.4362
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -10.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1471
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6070  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0688
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1994
 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):  1.27E-005 Pa (9.51E-008 mm Hg)
  Log Koa (Koawin est  ): 14.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6435 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.476E+005
      Log Koc:  5.811 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.604 (BCF = 401.8)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.197E+009  hours   (9.156E+007 days)
    Half-Life from Model Lake : 2.397E+010  hours   (9.988E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       1.22e-005       14.5         1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.36e+003 hr




                    

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