ChemSpider 2D Image | 4-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamide | C20H16N4O5

4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamide

  • Molecular FormulaC20H16N4O5
  • Average mass392.365 Da
  • Monoisotopic mass392.112061 Da
  • ChemSpider ID3002467

More details:

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

4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamid [German] [ACD/IUPAC Name]
4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamide [ACD/IUPAC Name]
4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-8-én-4-yl)-N-(2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)benzamide [French] [ACD/IUPAC Name]
4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide
Benzamide, 4-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2H-isoindol-2-yl)-N-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)- [ACD/Index Name]
1005287-35-3 [RN]
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide
N-(2,4-dihydroxypyrimidin-5-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)benzamide

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

EU-0008960 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.731
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.38
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 125 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 84.0±5.0 dyne/cm
    Molar Volume: 246.1±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  812.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-020  (Modified Grain method)
    Subcooled liquid VP: 1.44E-016 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):  435.2
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -21.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7709
   Biowin2 (Non-Linear Model)     :   0.5320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2076
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2963
 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):  1.92E-014 Pa (1.44E-016 mm Hg)
  Log Koa (Koawin est  ): 21.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+008 
       Octanol/air (Koa) model:  7.57E+008 
   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 = 100.0883 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.174999 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.363 Hrs
   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    :  239.5
      Log Koc:  2.379 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.513E+020  hours   (1.88E+019 days)
    Half-Life from Model Lake : 4.923E+021  hours   (2.051E+020 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       7.05e-007       0.89         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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