ChemSpider 2D Image | 6-Fluoro-2-(2-hydroxy-3-biphenylyl)-1H-indole-5-carboximidamide | C21H16FN3O

6-Fluoro-2-(2-hydroxy-3-biphenylyl)-1H-indole-5-carboximidamide

  • Molecular FormulaC21H16FN3O
  • Average mass345.370 Da
  • Monoisotopic mass345.127747 Da
  • ChemSpider ID8060244

More details:

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

1H-Indole-5-carboximidamide, 6-fluoro-2-(2-hydroxy[1,1'-biphenyl]-3-yl)- [ACD/Index Name]
6-Fluor-2-(2-hydroxy-3-biphenylyl)-1H-indol-5-carboximidamid [German] [ACD/IUPAC Name]
6-Fluoro-2-(2-hydroxy-3-biphenylyl)-1H-indole-5-carboximidamide [ACD/IUPAC Name]
6-Fluoro-2-(2-hydroxy-3-biphénylyl)-1H-indole-5-carboximidamide [French] [ACD/IUPAC Name]
6-fluoro-2-(2-hydroxybiphenyl-3-yl)-1H-indole-5-carboximidamide
6-Fluoro-2-(2-hydroxy-biphenyl-3-yl)-1H-indole-5-carboxamidine
CHEMBL127909

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

Density: 1.4±0.1 g/cm3
Boiling Point: 570.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 298.6±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 96.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 17.59
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 17.81
Polar Surface Area: 86 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 254.9±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-013  (Modified Grain method)
    Subcooled liquid VP: 2.91E-011 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):  8.573
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9823 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -16.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0170
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1074  (months      )
   Biowin4 (Primary Survey Model) :   3.4075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1434
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0853
 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):  3.88E-009 Pa (2.91E-011 mm Hg)
  Log Koa (Koawin est  ): 20.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  773 
       Octanol/air (Koa) model:  3.19E+007 
   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 = 222.8961 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.472E+007
      Log Koc:  7.168 

 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 = 2.426 (BCF = 266.6)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.037E+014  hours   (2.099E+013 days)
    Half-Life from Model Lake : 5.495E+015  hours   (2.29E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       5.1e-007        1.15         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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