ChemSpider 2D Image | 1,3-Diethyl-6-(4-morpholinylsulfonyl)-2,4(1H,3H)-quinazolinedione | C16H21N3O5S

1,3-Diethyl-6-(4-morpholinylsulfonyl)-2,4(1H,3H)-quinazolinedione

  • Molecular FormulaC16H21N3O5S
  • Average mass367.420 Da
  • Monoisotopic mass367.120178 Da
  • ChemSpider ID4411939

More details:

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

1,3-Diethyl-6-(4-morpholinylsulfonyl)-2,4(1H,3H)-chinazolindion [German] [ACD/IUPAC Name]
1,3-Diethyl-6-(4-morpholinylsulfonyl)-2,4(1H,3H)-quinazolinedione [ACD/IUPAC Name]
1,3-Diéthyl-6-(4-morpholinylsulfonyl)-2,4(1H,3H)-quinazolinedione [French] [ACD/IUPAC Name]
1,3-diethyl-6-(morpholin-4-ylsulfonyl)quinazoline-2,4(1H,3H)-dione
2,4(1H,3H)-Quinazolinedione, 1,3-diethyl-6-(4-morpholinylsulfonyl)- [ACD/Index Name]
1,3-diethyl-6-(morpholin-4-ylsulfonyl)-1,3-dihydroquinazoline-2,4-dione
1,3-diethyl-6-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
1,3-diethyl-6-morpholin-4-ylsulfonylquinazoline-2,4-dione
543694-05-9 [RN]
MFCD03368316
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 565.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.0±32.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 91.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.82
    ACD/KOC (pH 5.5): 151.70
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.82
    ACD/KOC (pH 7.4): 151.70
    Polar Surface Area: 96 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 272.9±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  170.4
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  519.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.766E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -12.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2253
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1763
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2947
 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):  5.57E-008 Pa (4.18E-010 mm Hg)
  Log Koa (Koawin est  ): 12.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.8 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2323 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 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    :  24.95
      Log Koc:  1.397 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+011  hours   (4.251E+009 days)
    Half-Life from Model Lake : 1.113E+012  hours   (4.637E+010 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       0.000526        2.98         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 997 hr

    Click to predict properties on the Chemicalize site


    Advertisement