ChemSpider 2D Image | TCMDC-123469 | C5H6N4O3

TCMDC-123469

  • Molecular FormulaC5H6N4O3
  • Average mass170.126 Da
  • Monoisotopic mass170.043991 Da
  • ChemSpider ID73491

More details:






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

2,4(1H,3H)-Pyrimidinedione, 6-amino-1-methyl-5-nitroso- [ACD/Index Name]
230-213-6 [EINECS]
6972-78-7 [RN]
6-Amino-1-methyl-5-nitroso-1H-pyrimidine-2,4-dione
6-Amino-1-methyl-5-nitroso-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-methyl-5-nitroso-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-méthyl-5-nitroso-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-amino-1-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dione
6-Amino-1-methyl-5-nitrosouracil
MFCD01104056 [MDL number]
More...

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

566969_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC62582 [DBID]
ZINC04284506 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-43955]
    • Safety:

      20/21/22 Novochemy [NC-43955]
      20/21/36/37/39 Novochemy [NC-43955]
      GHS07 Biosynth W-200485
      GHS07; GHS09 Novochemy [NC-43955]
      H315; H319; H335 Biosynth W-200485
      H332; H403 Novochemy [NC-43955]
      IRRITANT Matrix Scientific 065156
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-43955]
      P261; P305+P351+P338 Biosynth W-200485
      R52/1192 Novochemy [NC-43955]
      Warning Biosynth W-200485
      Warning Novochemy [NC-43955]
    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.176027047 GlaxoSmithKline Malaria Set

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 37.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.53
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.41
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.24
Polar Surface Area: 105 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 87.6±7.0 dyne/cm
Molar Volume: 92.5±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) =  -1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  7.001e+004
       log Kow used: -1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9007e+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 :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.60  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8204
   Biowin2 (Non-Linear Model)     :   0.8459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8476  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2397
   Biowin6 (MITI Non-Linear Model):   0.0659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9338
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 8.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  9.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.00731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8736 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.027 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): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.27
      Log Koc:  1.285 

 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: -1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.657E+008  hours   (1.94E+007 days)
    Half-Life from Model Lake :  5.08E+009  hours   (2.117E+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       5.61e-005       7.66         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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