ChemSpider 2D Image | MFCD00378354 | C20H24N2O3

MFCD00378354

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID2107238

More details:

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

2,7,7-Triméthyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-(3-pyridinyl)-, ethyl ester [ACD/Index Name]
Ethyl 2,7,7-trimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-2,7,7-trimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
MFCD00378354
2,7,7-Trimethyl-5-oxo-4-pyridin-3-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
5136-15-2 [RN]
ethyl 2,7,7-trimethyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
ETHYL 2,7,7-TRIMETHYL-5-OXO-4-(PYRIDIN-3-YL)-1,4,6,8-TETRAHYDROQUINOLINE-3-CARBOXYLATE

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

BAS 00439895 [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: 496.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.1±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 117.42
ACD/KOC (pH 5.5): 1021.82
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.05
ACD/KOC (pH 7.4): 1140.48
Polar Surface Area: 68 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 285.5±5.0 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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-009  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  4671
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3954.6 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]:  5.763E-013 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)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.5317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0879  (months      )
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3419
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1048
 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):  4.56E-005 Pa (3.42E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0658 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.704 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4605 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 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): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.296E+004
      Log Koc:  4.113 

 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 = 1.544 (BCF = 34.96)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.874E+009  hours   (7.81E+007 days)
    Half-Life from Model Lake : 2.045E+010  hours   (8.52E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.29e-005       0.884        1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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