ChemSpider 2D Image | 6-Ethyl-2,2,4-trimethyl-1,2-dihydro-8-quinolinecarboxylic acid | C15H19NO2

6-Ethyl-2,2,4-trimethyl-1,2-dihydro-8-quinolinecarboxylic acid

  • Molecular FormulaC15H19NO2
  • Average mass245.317 Da
  • Monoisotopic mass245.141586 Da
  • ChemSpider ID17575783

More details:






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

6-Ethyl-2,2,4-trimethyl-1,2-dihydro-8-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Ethyl-2,2,4-trimethyl-1,2-dihydro-8-quinolinecarboxylic acid [ACD/IUPAC Name]
6-Ethyl-2,2,4-trimethyl-1,2-dihydroquinoline-8-carboxylic acid
8-Quinolinecarboxylic acid, 6-ethyl-1,2-dihydro-2,2,4-trimethyl- [ACD/Index Name]
Acide 6-éthyl-2,2,4-triméthyl-1,2-dihydro-8-quinoléinecarboxylique [French] [ACD/IUPAC Name]
6-Ethyl-2,2,4-trimethyl-1,2-dihydro-quinoline-8-carboxylic acid
6-ethyl-2,2,4-trimethyl-1H-quinoline-8-carboxylic acid
940980-94-9 [RN]
AGN-PC-013PKM
AKOS002671280
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 398.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 194.7±27.9 °C
Index of Refraction: 1.545
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 172.40
ACD/KOC (pH 5.5): 578.56
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 17.20
Polar Surface Area: 49 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 227.3±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-012  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  2856
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  837.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.3905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3340
   Biowin6 (MITI Non-Linear Model):   0.0621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3530
 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):  5.41E-007 Pa (4.06E-009 mm Hg)
  Log Koa (Koawin est  ): 9.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54 
       Octanol/air (Koa) model:  0.000543 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.0416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.8547 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.7
      Log Koc:  2.840 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+006  hours   (9.297E+004 days)
    Half-Life from Model Lake : 2.434E+007  hours   (1.014E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.086           0.768        1000       
   Water     36.3            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 407 hr




                    

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