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ChemSpider 2D Image | 3,7,7-Trimethyl-4-phenyl-1,2,4,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one | C19H21N3O

3,7,7-Trimethyl-4-phenyl-1,2,4,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID4646140

More details:






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

3,7,7-Trimethyl-4-phenyl-1,2,4,6,7,8-hexahydro-5H-pyrazolo[3,4-b]chinolin-5-on [German] [ACD/IUPAC Name]
3,7,7-Triméthyl-4-phényl-1,2,4,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinoléin-5-one [French] [ACD/IUPAC Name]
3,7,7-Trimethyl-4-phenyl-1,2,4,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one [ACD/IUPAC Name]
5H-Pyrazolo[3,4-b]quinolin-5-one, 1,2,4,6,7,8-hexahydro-3,7,7-trimethyl-4-phenyl- [ACD/Index Name]
3,7,7-Trimethyl-4-phenyl-1,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
3,7,7-trimethyl-4-phenyl-1H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-5-one
3,7,7-trimethyl-4-phenyl-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one
3,7,7-trimethyl-4-phenyl-2H,4H,5H,6H,7H,8H,9H-pyrazolo[3,4-b]quinolin-5-one
3,7,7-trimethyl-4-phenyl-6,7,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5(4H)-one
More...

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

EU-0046944 [DBID]
MLS000043050 [DBID]
SMR000019477 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 465.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 89.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 3.82
ACD/KOC (pH 5.5): 24.53
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 4.24
ACD/KOC (pH 7.4): 27.24
Polar Surface Area: 53 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 238.5±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-011  (Modified Grain method)
    Subcooled liquid VP: 6.44E-009 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):  2.457
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.803E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6069
   Biowin2 (Non-Linear Model)     :   0.2393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2324  (months      )
   Biowin4 (Primary Survey Model) :   3.1649  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7091
 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):  8.59E-007 Pa (6.44E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.4469 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.569 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.027E+004
      Log Koc:  4.956 

 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 = 2.596 (BCF = 394.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.316E+008  hours   (5.481E+006 days)
    Half-Life from Model Lake : 1.435E+009  hours   (5.98E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.00508         0.644        1000       
   Water     9.42            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  5.55            1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

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