ChemSpider 2D Image | YQ8780000 | C6H8N4O3

YQ8780000

  • Molecular FormulaC6H8N4O3
  • Average mass184.153 Da
  • Monoisotopic mass184.059647 Da
  • ChemSpider ID73199

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-amino-1,3-dimethyl-5-nitroso- [ACD/Index Name]
229-629-0 [EINECS]
6632-68-4 [RN]
6-Amino-1,3-dimethyl-5-nitroso-1H-pyrimidine-2,4-dione
6-Amino-1,3-dimethyl-5-nitroso-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1,3-dimethyl-5-nitroso-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1,3-diméthyl-5-nitroso-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-amino-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dione
6-Amino-1,3-dimethyl-5-nitrosouracil
MFCD00023799 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61X94ZW9M7 [DBID]
A4754_SIGMA [DBID]
AF-407/01230026 [DBID]
AI3-52908 [DBID]
AIDS159990 [DBID]
AIDS-159990 [DBID]
AIDS161189 [DBID]
AIDS-161189 [DBID]
BRN 0180955 [DBID]
NSC 11775 [DBID]
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 240.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.8±3.0 kJ/mol
    Flash Point: 99.5±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 42.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.18
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.18
    Polar Surface Area: 96 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 69.2±7.0 dyne/cm
    Molar Volume: 113.8±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    Subcooled liquid VP: 4.46E-005 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):  3.954e+004
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0098e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -9.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8137
   Biowin2 (Non-Linear Model)     :   0.8181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8167  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1984
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8542
 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):  0.00595 Pa (4.46E-005 mm Hg)
  Log Koa (Koawin est  ): 8.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  6.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  0.00539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4312 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.958 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.43
      Log Koc:  1.388 

 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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.201E+008  hours   (9.17E+006 days)
    Half-Life from Model Lake : 2.401E+009  hours   (1E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.69e-005       7.54         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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