ChemSpider 2D Image | 3-(2-Hydroxyethyl)-2,4(1H,3H)-quinazolinedione | C10H10N2O3

3-(2-Hydroxyethyl)-2,4(1H,3H)-quinazolinedione

  • Molecular FormulaC10H10N2O3
  • Average mass206.198 Da
  • Monoisotopic mass206.069138 Da
  • ChemSpider ID64176

More details:

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

1207-75-6 [RN]
2,4(1H,3H)-Quinazolinedione, 3-(2-hydroxyethyl)- [ACD/Index Name]
214-897-3 [EINECS]
3-(2-Hydroxyethyl)-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
3-(2-Hydroxyethyl)-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
3-(2-Hydroxyéthyl)-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
3-(2-hydroxyethyl)quinazoline-2,4(1H,3H)-dione
2,4(1H,3H)-quinazolinedione, 3-(2-hydroxyethyl)
2,4(1H,3H)-Quinazolinedione,3-(2-hydroxyethyl)-
2-hydroxy-3-(2-hydroxyethyl)quinazolin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4070/0173409 [DBID]
ZINC02003726 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.601
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 44.08
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.39
    ACD/KOC (pH 7.4): 44.08
    Polar Surface Area: 70 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 151.4±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-011  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  1905
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7784.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.246E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -12.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8081
   Biowin2 (Non-Linear Model)     :   0.7682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9035  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3915
   Biowin6 (MITI Non-Linear Model):   0.2529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6391
 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):  4.51E-007 Pa (3.38E-009 mm Hg)
  Log Koa (Koawin est  ): 12.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66 
       Octanol/air (Koa) model:  1.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7576 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+011  hours   (6.146E+009 days)
    Half-Life from Model Lake : 1.609E+012  hours   (6.704E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.51e-005       5.27         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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