ChemSpider 2D Image | TCMDC-123470 | C9H15N3O2

TCMDC-123470

  • Molecular FormulaC9H15N3O2
  • Average mass197.234 Da
  • Monoisotopic mass197.116425 Da
  • ChemSpider ID219611

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-amino-3-methyl-1-(2-methylpropyl)- [ACD/Index Name]
4-Amino-3-isobutyl-1-methyl pyrimidine-2,6-dione
58481-39-3 [RN]
6-Amino-1-isobutyl-3-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-isobutyl-3-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-isobutyl-3-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-Amino-1-isobutyl-3-methylpyrimidine-2,4(1H,3H)-dione
MFCD02091061 [MDL number]
TCMDC-123470
[58481-39-3] [RN]
More...

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

AB-323/25048013 [DBID]
NSC70483 [DBID]
ZINC00330399 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.978 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 285.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.4±28.2 °C
Index of Refraction: 1.522
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.85
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 40.95
Polar Surface Area: 67 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 171.4±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  1680
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12799 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 :   6.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -8.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.7888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5613
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 8.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.000125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.00988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9379 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.061 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): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.94
      Log Koc:  1.740 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+007  hours   (5.152E+005 days)
    Half-Life from Model Lake : 1.349E+008  hours   (5.62E+006 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       0.00162         5.89         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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