ChemSpider 2D Image | 7-(2,4-Dichlorophenyl)-2-methyl-3-[(4Z)-4-octen-4-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine | C21H27Cl2N3

7-(2,4-Dichlorophenyl)-2-methyl-3-[(4Z)-4-octen-4-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine

  • Molecular FormulaC21H27Cl2N3
  • Average mass392.365 Da
  • Monoisotopic mass391.158203 Da
  • ChemSpider ID8326160

  • Double-bond stereo - Double-bond stereo

More details:

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

2H-Pyrazolo[3,4-b]pyridine, 7-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-2-methyl-3-[(1Z)-1-propyl-1-penten-1-yl]- [ACD/Index Name]
7-(2,4-Dichlorophenyl)-2-methyl-3-[(4Z)-4-octen-4-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridine [ACD/IUPAC Name]
7-(2,4-Dichlorophényl)-2-méthyl-3-[(4Z)-4-octén-4-yl]-4,5,6,7-tétrahydro-2H-pyrazolo[3,4-b]pyridine [French] [ACD/IUPAC Name]
7-(2,4-Dichlorphenyl)-2-methyl-3-[(4Z)-4-octen-4-yl]-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.0±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 6.64
ACD/BCF (pH 5.5): 65413.18
ACD/KOC (pH 5.5): 97368.20
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 65526.82
ACD/KOC (pH 7.4): 97537.37
Polar Surface Area: 21 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 327.3±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) =  8.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.23E-007 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):  0.0001907
       log Kow used: 8.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.665E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.49  (KowWin est)
  Log Kaw used:  -4.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1537
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8876  (months      )
   Biowin4 (Primary Survey Model) :   2.8635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3142
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2174
 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):  2.97E-005 Pa (2.23E-007 mm Hg)
  Log Koa (Koawin est  ): 13.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  4.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.7051 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.733E+005
      Log Koc:  5.437 

 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 = 2.765 (BCF = 582.1)
       log Kow used: 8.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2656  hours   (110.7 days)
    Half-Life from Model Lake : 2.914E+004  hours   (1214 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00265         0.262        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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