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

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

  • Molecular FormulaC17H16N4O5
  • Average mass356.333 Da
  • Monoisotopic mass356.112061 Da
  • ChemSpider ID2154520

More details:

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

1H-Isoindole-5-carboxamide, 2-(1,1-dimethylethyl)-2,3-dihydro-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-(2-methyl-2-propanyl)-1,3-dioxo-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-(2-methyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxamide [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-2-(2-méthyl-2-propanyl)-1,3-dioxo-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
2-tert-butyl-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-1,3-dioxo-5-isoindolinecarboxamide
2-tert-butyl-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
2-tert-butyl-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3-dioxoisoindoline-5-carboxamide
2-TERT-BUTYL-N-(2,4-DIOXO-1H-PYRIMIDIN-5-YL)-1,3-DIOXOISOINDOLE-5-CARBOXAMIDE

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

BIM-0040563.P001 [DBID]
CBMicro_040424 [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: 1.663
Molar Refractivity: 88.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.75
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.20
Polar Surface Area: 125 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 239.4±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  766.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-019  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  547.6
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.01 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]:  6.422E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -22.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6041
   Biowin2 (Non-Linear Model)     :   0.2529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1454  (months      )
   Biowin4 (Primary Survey Model) :   3.3856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1217
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6646
 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):  3.52E-013 Pa (2.64E-015 mm Hg)
  Log Koa (Koawin est  ): 23.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+006 
       Octanol/air (Koa) model:  6.32E+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 =  34.6342 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.706 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    :  297.8
      Log Koc:  2.474 

 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 = 0.215 (BCF = 1.642)
       log Kow used: 1.19 (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       1.46e-008       7.08         1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

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