ChemSpider 2D Image | 3-Ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol | C15H14N2O2

3-Ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol

  • Molecular FormulaC15H14N2O2
  • Average mass254.284 Da
  • Monoisotopic mass254.105530 Da
  • ChemSpider ID9324587

More details:






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

2H-Indazol-5-ol, 3-ethyl-2-(4-hydroxyphenyl)- [ACD/Index Name]
3-Ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol [ACD/IUPAC Name]
3-Ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol [German] [ACD/IUPAC Name]
3-Éthyl-2-(4-hydroxyphényl)-2H-indazol-5-ol [French] [ACD/IUPAC Name]
3-Ethyl-2-(4-hydroxy-phenyl)-2H-indazol-5-ol
3-ethyl-2-(4-hydroxyphenyl)indazol-5-ol
848142-70-1 [RN]
EI1

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

nchembio.76-comp9 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 164.9±25.7 °C
Index of Refraction: 1.655
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.73
ACD/KOC (pH 5.5): 971.48
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 95.66
ACD/KOC (pH 7.4): 887.36
Polar Surface Area: 58 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 197.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-010  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  200.8
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  762.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.390E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -15.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9128
   Biowin2 (Non-Linear Model)     :   0.8572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0863
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1282
 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):  5E-006 Pa (3.75E-008 mm Hg)
  Log Koa (Koawin est  ): 18.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  3.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.1902 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.489E+004
      Log Koc:  4.543 

 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 = 1.669 (BCF = 46.66)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+013  hours   (1.87E+012 days)
    Half-Life from Model Lake : 4.897E+014  hours   (2.04E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       4.79e-009       1.14         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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