ChemSpider 2D Image | 4,6-dimethyl-4H-(1,2,5)oxadiazolo(3,4-d)pyrimidine-5,7-dione 1-oxide | C6H6N4O4

4,6-dimethyl-4H-(1,2,5)oxadiazolo(3,4-d)pyrimidine-5,7-dione 1-oxide

  • Molecular FormulaC6H6N4O4
  • Average mass198.136 Da
  • Monoisotopic mass198.038910 Da
  • ChemSpider ID343416

More details:

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

[1,2,5]Oxadiazolo[3,4-d]pyrimidine-5,7(4H,6H)-dione, 4,6-dimethyl-, 1-oxide [ACD/Index Name]
1-Oxyde de 4,6-diméthyl[1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7(4H,6H)-dione [French] [ACD/IUPAC Name]
4,6-Dimethyl[1,2,5]oxadiazolo[3,4-d]pyrimidin-5,7(4H,6H)-dion-1-oxid [German] [ACD/IUPAC Name]
4,6-Dimethyl[1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7(4H,6H)-dione 1-oxide [ACD/IUPAC Name]
4,6-dimethyl-4H-(1,2,5)oxadiazolo(3,4-d)pyrimidine-5,7-dione 1-oxide
4,6-Dimethyl-5,7-dioxo-4,5,6,7-tetrahydro[1,2,5]oxadiazolo[3,4-d]pyrimidine 1-oxide
4,6-DIMETHYL-5,7-DIOXO-4H,5H,6H,7H-[1,2,5]OXADIAZOLO[3,4-D]PYRIMIDIN-1-IUM-1-OLATE

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

AIDS051055 [DBID]
AIDS-051055 [DBID]
NCI60_029028 [DBID]
NSC681274 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 383.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.9±30.7 °C
Index of Refraction: 1.761
Molar Refractivity: 43.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.28
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.28
Polar Surface Area: 92 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 83.1±7.0 dyne/cm
Molar Volume: 105.9±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  1228
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.002E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.5451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7591  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1205
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2552 E-12 cm3/molecule-sec
      Half-Life =     1.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.512 (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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  8E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.033E+008  hours   (4.302E+006 days)
    Half-Life from Model Lake : 1.126E+009  hours   (4.693E+007 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       0.000354        41           1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

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