ChemSpider 2D Image | N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-isobutyl-1,3-dioxo-5-isoindolinecarboxamide | C17H16N4O5

N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-isobutyl-1,3-dioxo-5-isoindolinecarboxamide

  • Molecular FormulaC17H16N4O5
  • Average mass356.333 Da
  • Monoisotopic mass356.112061 Da
  • ChemSpider ID1138571

More details:

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

1H-Isoindole-5-carboxamide, 2,3-dihydro-2-(2-methylpropyl)-1,3-dioxo-N-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)- [ACD/Index Name]
N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-isobutyl-1,3-dioxo-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-isobutyl-1,3-dioxo-5-isoindolinecarboxamide [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-2-isobutyl-1,3-dioxo-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-isobutyl-1,3-dioxoisoindoline-5-carboxamide
2-Isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-amide
389069-31-2 [RN]
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-(2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide

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

BIM-0009425.P001 [DBID]
CBMicro_009406 [DBID]
EU-0072069 [DBID]
ZINC01201453 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.39
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.96
    Polar Surface Area: 125 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 73.0±5.0 dyne/cm
    Molar Volume: 239.6±5.0 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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-019  (Modified Grain method)
    Subcooled liquid VP: 1.98E-015 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):  508.6
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.868E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -22.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7881
   Biowin2 (Non-Linear Model)     :   0.6547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1909
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3906
 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):  2.64E-013 Pa (1.98E-015 mm Hg)
  Log Koa (Koawin est  ): 23.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+007 
       Octanol/air (Koa) model:  6.93E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5633 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.088 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  372.4
      Log Koc:  2.571 

 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 = 0.244 (BCF = 1.755)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.518E+020  hours   (3.133E+019 days)
    Half-Life from Model Lake : 8.202E+021  hours   (3.417E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.41e-008       5.94         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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