ChemSpider 2D Image | Oxolinic acid | C13H11NO5

Oxolinic acid

  • Molecular FormulaC13H11NO5
  • Average mass261.230 Da
  • Monoisotopic mass261.063721 Da
  • ChemSpider ID4467

More details:



Featured data source



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

1,3-Dioxolo(4,5-g)quinoline-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo-
1,3-Dioxolo[4,5-g]quinoline-7-carboxylic acid, 5-ethyl-5,8-dihydro-8-oxo- [ACD/Index Name]
14698-29-4 [RN]
1866
238-750-8 [EINECS]
5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]chinolin-7-carbonsäure [German] [ACD/IUPAC Name]
5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid [ACD/IUPAC Name]
Acide 5-éthyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoléine-7-carboxylique [French] [ACD/IUPAC Name]
acide oxolinique [French] [INN]
Acido oxolinico [Spanish] [INN]
More...

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

S 0208 [DBID]
AIDS001990 [DBID]
AIDS-001990 [DBID]
BRN 0620635 [DBID]
C11342 [DBID]
CCRIS 4693 [DBID]
CCRIS 6301 [DBID]
D02301 [DBID]
DivK1c_000659 [DBID]
EU-0100952 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 473.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 240.0±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.47
ACD/KOC (pH 5.5): 93.08
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.25
Polar Surface Area: 76 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 176.1±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) =  1.70
    Log Kow (Exper. database match) =  0.94
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    MP  (exp database):  315 dec deg C
    Subcooled liquid VP: 1.86E-006 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):  8007
       log Kow used: 0.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.2 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  252.72 mg/L
    Wat Sol (Exper. database match) =  3.20
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.379E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (exp database)
  Log Kaw used:  -13.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7613
   Biowin2 (Non-Linear Model)     :   0.8536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6317
   Biowin6 (MITI Non-Linear Model):   0.4285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5258
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 14.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9276 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.94 (expkow database)

 Volatilization from Water:
    Henry LC:  4.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.297E+012  hours   (9.57E+010 days)
    Half-Life from Model Lake : 2.506E+013  hours   (1.044E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.5e-007        2.01         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form