ChemSpider 2D Image | 2-Amino-6-(tert-butylamino)-3-methyl-5-nitropyrimidin-4(3H)-one | C9H15N5O3

2-Amino-6-(tert-butylamino)-3-methyl-5-nitropyrimidin-4(3H)-one

  • Molecular FormulaC9H15N5O3
  • Average mass241.247 Da
  • Monoisotopic mass241.117493 Da
  • ChemSpider ID4341414

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

2-Amino-3-methyl-6-[(2-methyl-2-propanyl)amino]-5-nitro-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Amino-3-methyl-6-[(2-methyl-2-propanyl)amino]-5-nitro-4(3H)-pyrimidinone [ACD/IUPAC Name]
2-Amino-3-méthyl-6-[(2-méthyl-2-propanyl)amino]-5-nitro-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
2-Amino-6-(tert-butylamino)-3-methyl-5-nitropyrimidin-4(3H)-one
4(3H)-Pyrimidinone, 2-amino-6-[(1,1-dimethylethyl)amino]-3-methyl-5-nitro- [ACD/Index Name]
10201-01-1 [RN]
2-amino-6-((1,1-dimethylethyl)amino)-5-(nitro)-3-methylpyrimidin-4(3H)-one
2-amino-6-(tert-butylamino)-3-methyl-5-nitropyrimidin-4-one
2-amino-6-[(tert-butyl)amino]-3-methyl-5-nitro-3-hydropyrimidin-4-one
AC1NQ34U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-323/25048330 [DBID]
ZINC04085848 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 326.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 151.3±30.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 59.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.78
    ACD/LogD (pH 5.5): -1.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.52
    ACD/LogD (pH 7.4): -1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.52
    Polar Surface Area: 117 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 170.6±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-007  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  301.6
       log Kow used: 0.28 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.610E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -14.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8127
   Biowin2 (Non-Linear Model)     :   0.8404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2070
 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):  0.000964 Pa (7.23E-006 mm Hg)
  Log Koa (Koawin est  ): 14.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00311 
       Octanol/air (Koa) model:  195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9614 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.5
      Log Koc:  2.617 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+013  hours   (6.455E+011 days)
    Half-Life from Model Lake :  1.69E+014  hours   (7.042E+012 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       9.25e-010       2.49         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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