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Search term: XFJQDHDSKSAGME (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Ethyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H31N3O3

Ethyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID3806387

More details:

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

3-Quinolinecarboxylic acid, 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, ethyl ester [ACD/Index Name]
4-(3,5-Diméthyl-1-phényl-1H-pyrazol-4-yl)-2,7,7-triméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Ethyl-4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
ethyl 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
ETHYL 4-(3,5-DIMETHYL-1-PHENYLPYRAZOL-4-YL)-2,7,7-TRIMETHYL-5-OXO-1,4,6,8-TETRAHYDROQUINOLINE-3-CARBOXYLATE

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

BAS 12967370 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.3±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 124.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2155.95
ACD/KOC (pH 5.5): 8468.34
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2156.24
ACD/KOC (pH 7.4): 8469.48
Polar Surface Area: 73 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 358.1±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-012  (Modified Grain method)
    Subcooled liquid VP: 7.39E-010 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):  0.9822
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7034 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       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]:  1.957E-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)         :   0.9842
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9686  (months      )
   Biowin4 (Primary Survey Model) :   3.1181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1571
 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):  9.85E-008 Pa (7.39E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.4 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.2420 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.027E+004
      Log Koc:  4.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.170 (BCF = 1480)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.228E+008  hours   (2.595E+007 days)
    Half-Life from Model Lake : 6.795E+009  hours   (2.831E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00763         0.78         1000       
   Water     7.28            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  23.7            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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