ChemSpider 2D Image | 2-Cyclopropyl-6-methyl-4-quinolinecarboxylic acid | C14H13NO2

2-Cyclopropyl-6-methyl-4-quinolinecarboxylic acid

  • Molecular FormulaC14H13NO2
  • Average mass227.258 Da
  • Monoisotopic mass227.094635 Da
  • ChemSpider ID1255865

More details:

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

2-Cyclopropyl-6-methyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-Cyclopropyl-6-methyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
2-cyclopropyl-6-methylquinoline-4-carboxylic acid
4-Quinolinecarboxylic acid, 2-cyclopropyl-6-methyl- [ACD/Index Name]
588681-43-0 [RN]
Acide 2-cyclopropyl-6-méthyl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
[588681-43-0] [RN]
2-CYCLOPENTYLMETHYLAMINO-OXAZOLE
2-Cyclopropyl-6-methyl-quinoline-4-carboxylic acid
2-Cyclopropyl-6-methylquinoline-4-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03420017 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 413.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 203.6±25.4 °C
    Index of Refraction: 1.685
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 7.03
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.81
    Polar Surface Area: 50 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 173.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  14.28
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8084 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 :   1.31E-011  atm-m3/mole
   Group Method:   4.77E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9256
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5170
   Biowin6 (MITI Non-Linear Model):   0.4832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0268
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 13.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9151 E-12 cm3/molecule-sec
      Half-Life =     0.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1602
      Log Koc:  3.205 

 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: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.85E+008  hours   (7.71E+006 days)
    Half-Life from Model Lake : 2.019E+009  hours   (8.411E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       3.76e-005       21.5         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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