ChemSpider 2D Image | MFCD14585367 | C11H9NO3

MFCD14585367

  • Molecular FormulaC11H9NO3
  • Average mass203.194 Da
  • Monoisotopic mass203.058243 Da
  • ChemSpider ID13525852

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

(5-Isochinolinyloxy)essigsäure [German] [ACD/IUPAC Name]
(5-Isoquinolinyloxy)acetic acid [ACD/IUPAC Name]
(isoquinolin-5-yloxy)acetic acid
2-(isoquinolin-5-yloxy)acetic acid
80278-25-7 [RN]
Acetic acid, 2-(5-isoquinolinyloxy)- [ACD/Index Name]
Acide (5-isoquinoléinyloxy)acétique [French] [ACD/IUPAC Name]
MFCD14585367
(Isoquinolin-5-yloxy)-acetic acid
[(Isoquinolin-5-yl)oxy]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 420.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 208.3±21.8 °C
    Index of Refraction: 1.645
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): -0.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 59 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 151.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-006  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  5723
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48906 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 :   2.14E-012  atm-m3/mole
   Group Method:   5.87E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -10.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8554
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0566  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5827
   Biowin6 (MITI Non-Linear Model):   0.5664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6543
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00623 Pa (4.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.0847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5361 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.5
      Log Koc:  2.095 

 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: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+008  hours   (1.625E+007 days)
    Half-Life from Model Lake : 4.255E+009  hours   (1.773E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.58e-005       2.6          1000       
   Water     29.4            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 650 hr

    Click to predict properties on the Chemicalize site


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