ChemSpider 2D Image | 4-Bromo-2-[(1H-indazol-5-ylamino)methyl]phenol | C14H12BrN3O

4-Bromo-2-[(1H-indazol-5-ylamino)methyl]phenol

  • Molecular FormulaC14H12BrN3O
  • Average mass318.169 Da
  • Monoisotopic mass317.016357 Da
  • ChemSpider ID1243414

More details:

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

4-Brom-2-[(1H-indazol-5-ylamino)methyl]phenol [German] [ACD/IUPAC Name]
4-Bromo-2-[(1H-indazol-5-ylamino)methyl]phenol [ACD/IUPAC Name]
4-Bromo-2-[(1H-indazol-5-ylamino)méthyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-bromo-2-[(1H-indazol-5-ylamino)methyl]- [ACD/Index Name]
4-Bromo-2-[(1H-indazol-5-ylamino)-methyl]-phenol
4-BROMO-2-{[(1H-INDAZOL-5-YL)AMINO]METHYL}PHENOL

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

A3737/0158357 [DBID]
ZINC01430583 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 540.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 280.5±27.3 °C
Index of Refraction: 1.788
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.37
ACD/KOC (pH 5.5): 1881.64
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 261.30
ACD/KOC (pH 7.4): 1859.84
Polar Surface Area: 61 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 76.4±3.0 dyne/cm
Molar Volume: 189.9±3.0 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  186.9
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.166E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -13.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3678
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1593
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0364
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  3.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.4637 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.734E+004
      Log Koc:  4.437 

 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 = 1.366 (BCF = 23.2)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+012  hours   (4.649E+010 days)
    Half-Life from Model Lake : 1.217E+013  hours   (5.072E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       6.44e-007       1.16         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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