ChemSpider 2D Image | (5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid | C17H12N2O3

(5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid

  • Molecular FormulaC17H12N2O3
  • Average mass292.289 Da
  • Monoisotopic mass292.084778 Da
  • ChemSpider ID394703

More details:






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

(5-hydroxyindolo[1,2-a]quinazolin-7-yl)acetic acid
(5-oxo-5,6-dihydroindolo(1,2-a)quinazolin-7-yl)acetic acid
(5-Oxo-5,6-dihydroindolo[1,2-a]chinazolin-7-yl)essigsäure [German] [ACD/IUPAC Name]
(5-Oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acetic acid [ACD/IUPAC Name]
(5-Oxo-5,6-dihydro-indolo[1,2-a]quinazolin-7-yl)-acetic acid
Acide (5-oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acétique [French] [ACD/IUPAC Name]
Indolo[1,2-a]quinazoline-7-acetic acid, 5,6-dihydro-5-oxo- [ACD/Index Name]
indolo[1,2-a]quinazoline-7-acetic acid, 5-hydroxy-
[5-oxo-5,6-dihydroindolo-(1,2-a)quinazolin-7-yl]acetic acid
{5-oxo-6H-indolo[1,2-a]quinazolin-7-yl}acetic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 383.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 185.8±25.7 °C
Index of Refraction: 1.737
Molar Refractivity: 80.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 39.63
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 63.1±7.0 dyne/cm
Molar Volume: 199.6±7.0 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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 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):  14.05
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.474 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 :   2.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -17.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9459
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1604
   Biowin6 (MITI Non-Linear Model):   0.0450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4302
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 20.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  3.5E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3084 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2202
      Log Koc:  3.343 

 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: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.68E+016  hours   (1.533E+015 days)
    Half-Life from Model Lake : 4.015E+017  hours   (1.673E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       5.99e-010       1.26         1000       
   Water     20.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 730 hr




                    

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