ChemSpider 2D Image | 3-{5-[Ammonio(imino)methyl]-1H-indol-2-yl}-5-methoxy-2-biphenylolate | C22H19N3O2

3-{5-[Ammonio(imino)methyl]-1H-indol-2-yl}-5-methoxy-2-biphenylolate

  • Molecular FormulaC22H19N3O2
  • Average mass357.405 Da
  • Monoisotopic mass357.147736 Da
  • ChemSpider ID394575

More details:






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

1H-Indole-5-carboximidamide, 2-(2-hydroxy-5-methoxy[1,1'-biphenyl]-3-yl)- [ACD/Index Name]
3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE
3-{5-[Ammonio(imino)methyl]-1H-indol-2-yl}-5-methoxy-2-biphenylolat [German] [ACD/IUPAC Name]
3-{5-[Ammonio(imino)methyl]-1H-indol-2-yl}-5-methoxy-2-biphenylolate [ACD/IUPAC Name]
3-{5-[Ammonio(imino)méthyl]-1H-indol-2-yl}-5-méthoxy-2-biphénylolate [French] [ACD/IUPAC Name]
2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-4-methoxy-6-phenylbenzenolate
2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-4-methoxy-6-phenylbenzen-1-olate
CRA-14783

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

Density:
Boiling Point: 590.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 311.0±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 19.10
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 19.17
Polar Surface Area: 100 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  9.171
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6721 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 :   1.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.282E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -17.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9532
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1837
 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):  7.01E-010 Pa (5.26E-012 mm Hg)
  Log Koa (Koawin est  ): 21.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E+003 
       Octanol/air (Koa) model:  4.8E+008 
   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 = 270.0356 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.519 Min
   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    :  6.336E+006
      Log Koc:  6.802 

 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 = 2.334 (BCF = 215.7)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+016  hours   (4.231E+014 days)
    Half-Life from Model Lake : 1.108E+017  hours   (4.616E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       2.37e-007       0.951        1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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