ChemSpider 2D Image | 3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-oxopropanenitrile | C9H10N4O3

3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-oxopropanenitrile

  • Molecular FormulaC9H10N4O3
  • Average mass222.201 Da
  • Monoisotopic mass222.075287 Da
  • ChemSpider ID1765628

More details:

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

112735-05-4 [RN]
3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-oxopropanenitrile [ACD/IUPAC Name]
3-(6-Amino-1,3-diméthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-oxopropannitril [German] [ACD/IUPAC Name]
3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-oxopropanenitrile
3-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-3-oxo-propionitrile
5-Pyrimidinepropanenitrile, 4-amino-1,2,3,6-tetrahydro-1,3-dimethyl-β,2,6-trioxo- [ACD/Index Name]
2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-ylcarbonyl)acetonitrile
2-Amino-3,5-dimethyl-b,4,6-trioxo-1-cyclohexene-1-propanenitrile
3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03246440 [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: 382.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.3±30.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.37
    ACD/LogD (pH 5.5): -2.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 159.5±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-007 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):  3.42e+004
       log Kow used: -1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4221e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.608E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -15.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1094
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3240
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4883
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7223 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.495 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): 0.787 (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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+014  hours   (7.287E+012 days)
    Half-Life from Model Lake : 1.908E+015  hours   (7.95E+013 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       3.25e-010       6.69         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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