ChemSpider 2D Image | 2-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)cyclohexanecarboxylic acid | C17H21NO3

2-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)cyclohexanecarboxylic acid

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID2132539

More details:






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

2-(3,4-Dihydro-1(2H)-chinolinylcarbonyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-1(2H)-quinolinylcarbonyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
2-(3,4-Dihydroquinolin-1(2H)-ylcarbonyl)cyclohexanecarboxylic acid
Acide 2-(3,4-dihydro-1(2H)-quinoléinylcarbonyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[(3,4-dihydro-1(2H)-quinolinyl)carbonyl]- [ACD/Index Name]
2-(1,2,3,4-tetrahydroquinoline-1-carbonyl)cyclohexanecarboxylic acid
2-(1,2,3,4-tetrahydroquinolylcarbonyl)cyclohexanecarboxylic acid
2-(3,4-Dihydro-2 H -quinoline-1-carbonyl)-cyclohex
2-(3,4-Dihydro-2 H -quinoline-1-carbonyl)-cyclohexanecarboxylic acid
2-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclohexane-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06013355 [DBID]
Enamine_005175 [DBID]
MFCD01034772 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.5±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 10.93
ACD/KOC (pH 5.5): 90.14
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.45
Polar Surface Area: 58 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 233.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.56E-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):  21.96
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  648.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7997  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2855
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6897
 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):  7.41E-005 Pa (5.56E-007 mm Hg)
  Log Koa (Koawin est  ): 13.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.594 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8197 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  374.6
      Log Koc:  2.574 

 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: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.023E+008  hours   (3.759E+007 days)
    Half-Life from Model Lake : 9.843E+009  hours   (4.101E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       5.78e-005       6.29         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.487           3.24e+003    0          
     Persistence Time: 781 hr




                    

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