ChemSpider 2D Image | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE | C22H21BrN4O

3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE

  • Molecular FormulaC22H21BrN4O
  • Average mass437.332 Da
  • Monoisotopic mass436.089874 Da
  • ChemSpider ID17279555
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-1-(4-Bromophenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)-3-pyridinyl]oxy}-2-propanamine [ACD/IUPAC Name]
(2S)-1-(4-Bromophényl)-3-{[5-(3-méthyl-1H-indazol-5-yl)-3-pyridinyl]oxy}-2-propanamine [French] [ACD/IUPAC Name]
(2S)-1-(4-Bromphenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)-3-pyridinyl]oxy}-2-propanamin [German] [ACD/IUPAC Name]
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE
Benzeneethanamine, 4-bromo-α-[[[5-(3-methyl-1H-indazol-5-yl)-3-pyridinyl]oxy]methyl]-, (αS)- [ACD/Index Name]
(2S)-1-(4-bromophenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
5-{5-[(2S)-2-amino-3-(4-bromophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
indazole-pyridine, 13l
SS4

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

Density: 1.4±0.1 g/cm3
Boiling Point: 665.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 356.1±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 44.34
ACD/KOC (pH 5.5): 193.56
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1052.03
ACD/KOC (pH 7.4): 4592.69
Polar Surface Area: 77 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 307.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-013  (Modified Grain method)
    Subcooled liquid VP: 9.33E-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):  4.27
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.639E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -15.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6695
   Biowin2 (Non-Linear Model)     :   0.1187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6992  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1605
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2447
 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):  1.24E-008 Pa (9.33E-011 mm Hg)
  Log Koa (Koawin est  ): 19.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  241 
       Octanol/air (Koa) model:  7.74E+006 
   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 = 187.2929 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.294E+006
      Log Koc:  6.112 

 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 = 2.573 (BCF = 374.5)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.872E+013  hours   (3.697E+012 days)
    Half-Life from Model Lake : 9.679E+014  hours   (4.033E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       3.78e-007       1.37         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 8.33e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement