ChemSpider 2D Image | TPA-023B | C21H15F2N5O

TPA-023B

  • Molecular FormulaC21H15F2N5O
  • Average mass391.374 Da
  • Monoisotopic mass391.124481 Da
  • ChemSpider ID8040925

More details:

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

[1,1'-Biphenyl]-2-carbonitrile, 2',6-difluoro-5'-[3-(1-hydroxy-1-methylethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]- [ACD/Index Name]
2',6-Difluor-5'-[3-(2-hydroxy-2-propanyl)imidazo[1,2-b][1,2,4]triazin-7-yl]-2-biphenylcarbonitril [German] [ACD/IUPAC Name]
2',6-Difluoro-5'-[3-(2-hydroxy-2-propanyl)imidazo[1,2-b][1,2,4]triazin-7-yl]-2-biphenylcarbonitrile [ACD/IUPAC Name]
2',6-Difluoro-5'-[3-(2-hydroxy-2-propanyl)imidazo[1,2-b][1,2,4]triazin-7-yl]-2-biphénylcarbonitrile [French] [ACD/IUPAC Name]
2',6-Difluoro-5'-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl]biphenyl-2-carbonitrile
TPA-023B
2',6-Difluoro-5'-(3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl)-[1,1'-biphenyl]-2-carbonitrile
425377-76-0 [RN]
6,2'-Difluoro-5'-[3-(1-hydroxy-1-methyl-ethyl)-imidazo[1,2-b][1,2,4]triazin-7-yl]-biphenyl-2-carbonitrile
CC(C)(O)C1=NC2=NC=C(N2N=C1)C1=CC(=C(F)C=C1)C1=C(C=CC=C1F)C#N
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.658
    Molar Refractivity: 104.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.78
    ACD/KOC (pH 5.5): 385.54
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.78
    ACD/KOC (pH 7.4): 385.54
    Polar Surface Area: 87 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 284.8±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-014  (Modified Grain method)
    Subcooled liquid VP: 4.42E-012 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):  3.936
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.532 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.957E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -15.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9357
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2259  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2116
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4207
 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):  5.89E-010 Pa (4.42E-012 mm Hg)
  Log Koa (Koawin est  ): 18.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E+003 
       Octanol/air (Koa) model:  3.94E+005 
   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 =  54.9526 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.619E+004
      Log Koc:  4.750 

 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 = 1.716 (BCF = 51.97)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.516E+013  hours   (2.298E+012 days)
    Half-Life from Model Lake : 6.017E+014  hours   (2.507E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       1.32e-005       4.67         1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.245           3.89e+004    0          
     Persistence Time: 6.87e+003 hr

    Click to predict properties on the Chemicalize site


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