ChemSpider 2D Image | 2-(2-Isopropoxyphenyl)quinoline-4-carboxylic acid | C19H17NO3

2-(2-Isopropoxyphenyl)quinoline-4-carboxylic acid

  • Molecular FormulaC19H17NO3
  • Average mass307.343 Da
  • Monoisotopic mass307.120850 Da
  • ChemSpider ID763758

More details:

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

2-(2-Isopropoxyphenyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
2-(2-Isopropoxyphenyl)-4-quinolinecarboxylic acid
2-(2-Isopropoxyphenyl)quinoline-4-carboxylic acid [ACD/IUPAC Name]
2-[2-(1-Methylethoxy)phenyl]-4-quinolinecarboxylic acid
351158-49-1 [RN]
4-Quinolinecarboxylic acid, 2-[2-(1-methylethoxy)phenyl]- [ACD/Index Name]
Acide 2-(2-isopropoxyphényl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
T66 BNJ CR BOY1&1& EVQ [WLN]
2-(2-iso-Propoxyphenyl)quinoline-4-carboxylic acid
2-(2-Isopropoxy-phenyl)-quinoline-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15359457 [DBID]
BIM-0046853.P001 [DBID]
CBMicro_046898 [DBID]
MFCD01923021 [DBID] [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 466.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 235.6±27.3 °C
    Index of Refraction: 1.630
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 3.49
    ACD/KOC (pH 5.5): 15.90
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.37
    Polar Surface Area: 59 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 252.0±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-010  (Modified Grain method)
    Subcooled liquid VP: 7.21E-008 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):  0.9248
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10738 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 :   1.11E-013  atm-m3/mole
   Group Method:   2.68E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.940E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9100
   Biowin2 (Non-Linear Model)     :   0.9649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3941
   Biowin6 (MITI Non-Linear Model):   0.1738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0958
 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):  9.61E-006 Pa (7.21E-008 mm Hg)
  Log Koa (Koawin est  ): 16.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  3.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1582 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+004
      Log Koc:  4.109 

 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: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.83E+008  hours   (1.596E+007 days)
    Half-Life from Model Lake : 4.178E+009  hours   (1.741E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.000306        7.98         1000       
   Water     9.11            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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