ChemSpider 2D Image | CGS-20625 | C18H19N3O2


  • Molecular FormulaC18H19N3O2
  • Average mass309.362 Da
  • Monoisotopic mass309.147736 Da
  • ChemSpider ID143700

More details:

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

2-(4-Methoxyphenyl)-1,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-1,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-1,6,7,8,9,10-hexahydrocyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
CGS-20625 [Wiki]
Cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-one, 1,6,7,8,9,10-hexahydro-2-(4-methoxyphenyl)- [ACD/Index Name]
111205-55-1 [RN]
12379-37-2 [RN]
5,6,7,8,9,10-Hexahydro-2-(4-methoxy phenyl)cyclohepta[b]pyrazolo[3,4-d]pyridin-3(2H)-o ne

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

CGS 20625 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 503.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.87
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 14.97
ACD/KOC (pH 7.4): 122.10
Polar Surface Area: 54 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 248.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-010  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  12.46
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -12.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6869
   Biowin2 (Non-Linear Model)     :   0.5939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0935  (months      )
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4302
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4948
 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):  9.27E-006 Pa (6.95E-008 mm Hg)
  Log Koa (Koawin est  ): 15.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  1.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3890 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9966
      Log Koc:  3.999 

 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 = 1.950 (BCF = 89.05)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.878E+010  hours   (3.699E+009 days)
    Half-Life from Model Lake : 9.685E+011  hours   (4.035E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.03e-006       13.2         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr


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