ChemSpider 2D Image | 7-(2-Hydroxyethoxy)-4(1H)-quinazolinone | C11H12N2O3

7-(2-Hydroxyethoxy)-4(1H)-quinazolinone

  • Molecular FormulaC11H12N2O3
  • Average mass220.225 Da
  • Monoisotopic mass220.084793 Da
  • ChemSpider ID17207599

More details:

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

4(3H)-Quinazolinone, 7-(3-hydroxypropoxy)- [ACD/Index Name]
557770-89-5 [RN]
7-(2-Hydroxyethoxy)-4(1H)-quinazolinone [ACD/IUPAC Name]
7-(3-Hydroxy-propoxy)-3H-quinazolin-4-one
7-(3-Hydroxypropoxy)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
7-(3-Hydroxypropoxy)-4(1H)-quinazolinone [ACD/IUPAC Name]
7-(3-Hydroxypropoxy)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
7-(3-Hydroxypropoxy)quinazolin-4(3H)-one
786681-82-1 [RN]
[557770-89-5] [RN]
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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: 1.4±0.1 g/cm3
    Boiling Point: 491.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 251.1±23.2 °C
    Index of Refraction: 1.620
    Molar Refractivity: 57.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.65
    ACD/KOC (pH 5.5): 49.73
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.65
    ACD/KOC (pH 7.4): 49.73
    Polar Surface Area: 71 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 163.2±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.98E-010 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):  1.286e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1839e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.552E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -13.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1435
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7253
   Biowin6 (MITI Non-Linear Model):   0.7110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4101
 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):  2.64E-008 Pa (1.98E-010 mm Hg)
  Log Koa (Koawin est  ): 13.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9837 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.45
      Log Koc:  1.289 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.251E+011  hours   (2.605E+010 days)
    Half-Life from Model Lake : 6.819E+012  hours   (2.841E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000202        6.26         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


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