ChemSpider 2D Image | 1-(1,3-Dihydroxy-2-methylpropoxy)-5,6,7,8-tetrahydro-2,4(1H,3H)-quinazolinedione | C12H18N2O5

1-(1,3-Dihydroxy-2-methylpropoxy)-5,6,7,8-tetrahydro-2,4(1H,3H)-quinazolinedione

  • Molecular FormulaC12H18N2O5
  • Average mass270.282 Da
  • Monoisotopic mass270.121582 Da
  • ChemSpider ID115743

More details:

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

1-(1,3-Dihydroxy-2-methylpropoxy)-5,6,7,8-tetrahydro-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
1-(1,3-Dihydroxy-2-methylpropoxy)-5,6,7,8-tetrahydro-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
1-(1,3-Dihydroxy-2-méthylpropoxy)-5,6,7,8-tétrahydro-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Quinazolinedione, 1-(1,3-dihydroxy-2-methylpropoxy)-5,6,7,8-tetrahydro- [ACD/Index Name]
1-(1,3-Dihydroxy-2-propoxymethyl)-5,6-tetramethyleneuracil
126259-82-3 [RN]
2,4(1H,3H)-Quinazolinedione,5,6,7,8-tetrahydro-1-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-
DHPTU

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: 1.594
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.67
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.54
Polar Surface Area: 99 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 193.1±5.0 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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-014  (Modified Grain method)
    Subcooled liquid VP: 2.26E-012 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):  883.3
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.154E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -13.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9363
   Biowin2 (Non-Linear Model)     :   0.8032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9218  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2577
   Biowin6 (MITI Non-Linear Model):   0.1117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2363
 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):  3.01E-010 Pa (2.26E-012 mm Hg)
  Log Koa (Koawin est  ): 13.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+003 
       Octanol/air (Koa) model:  2.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0302 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  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: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.297E+011  hours   (1.79E+010 days)
    Half-Life from Model Lake : 4.688E+012  hours   (1.953E+011 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       0.0172          0.282        1000       
   Water     42.2            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.078           3.24e+003    0          
     Persistence Time: 451 hr

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