ChemSpider 2D Image | CRA_8696 | C21H17N3O

CRA_8696

  • Molecular FormulaC21H17N3O
  • Average mass327.379 Da
  • Monoisotopic mass327.137177 Da
  • ChemSpider ID394569

More details:






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

1H-Indole-5-carboximidamide, 2-(2-hydroxy[1,1'-biphenyl]-3-yl)- [ACD/Index Name]
2-(2-hydroxybiphenyl-3-yl)-1H-indole-5-carboxamidine
2-(2-hydroxybiphenyl-3-yl)-1H-indole-5-carboximidamide
3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE
3-{5-[Ammonio(imino)methyl]-1H-indol-2-yl}-2-biphenylolat [German] [ACD/IUPAC Name]
3-{5-[Ammonio(imino)methyl]-1H-indol-2-yl}-2-biphenylolate [ACD/IUPAC Name]
3-{5-[Ammonio(imino)méthyl]-1H-indol-2-yl}-2-biphénylolate [French] [ACD/IUPAC Name]
CRA_8696
2-(2-Hydroxy-3-phenyl-phenyl)-1H-indole-5-carboxamidine.
2-(2-Hydroxy-biphenyl-3-yl)-1H-indole-5-carboxamidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 569.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 298.2±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 24.77
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 3.88
ACD/KOC (pH 7.4): 24.84
Polar Surface Area: 90 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-014  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  16.29
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.255 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 :   1.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -16.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8356
   Biowin2 (Non-Linear Model)     :   0.7441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0990
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0102
 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):  3.27E-009 Pa (2.45E-011 mm Hg)
  Log Koa (Koawin est  ): 19.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  918 
       Octanol/air (Koa) model:  2.35E+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 = 241.5364 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  8.902E+006
      Log Koc:  6.949 

 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 = 2.272 (BCF = 186.9)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.726E+014  hours   (2.386E+013 days)
    Half-Life from Model Lake : 6.247E+015  hours   (2.603E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       8.2e-007        1.06         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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