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ChemSpider 2D Image | N-(3-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]amino}-3-oxopropyl)-1,3-benzodioxole-5-carboxamide | C18H20N4O6

N-(3-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]amino}-3-oxopropyl)-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC18H20N4O6
  • Average mass388.375 Da
  • Monoisotopic mass388.138275 Da
  • ChemSpider ID6339042

More details:






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

1,3-Benzodioxole-5-carboxamide, N-[3-oxo-3-[[(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-4-pyrimidinyl)methyl]amino]propyl]- [ACD/Index Name]
N-(3-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]amino}-3-oxopropyl)-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-(3-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]amino}-3-oxopropyl)-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-(3-{[(1,3-Diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinyl)méthyl]amino}-3-oxopropyl)-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
903186-53-8 [RN]
Benzo[1,3]dioxole-5-carboxylic acid {2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-ylmethyl)-carbamoyl]-ethyl}-amide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(3-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
N-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]-3-oxopropyl]-1,3-benzodioxole-5-carboxamide

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

ZINC06669735 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.591
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.42
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.42
    Polar Surface Area: 117 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 285.3±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) =  -0.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  705.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  308.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.09E-017  (Modified Grain method)
        Subcooled liquid VP: 1.22E-013 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):  474.5
           log Kow used: -0.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  137.35 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.22E-026  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.713E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.50  (KowWin est)
      Log Kaw used:  -24.042  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.542
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2468
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1162  (months      )
       Biowin4 (Primary Survey Model) :   3.8525  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4001
       Biowin6 (MITI Non-Linear Model):   0.0898
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5046
     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):  1.63E-011 Pa (1.22E-013 mm Hg)
      Log Koa (Koawin est  ): 23.542
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.84E+005 
           Octanol/air (Koa) model:  8.55E+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 =  71.1343 E-12 cm3/molecule-sec
          Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.804 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 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    :  101
          Log Koc:  2.004 
    
     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: -0.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.22E-026 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.197E+022  hours   (2.166E+021 days)
        Half-Life from Model Lake :  5.67E+023  hours   (2.362E+022 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       4.52e-012       3.14         1000       
       Water     49.3            1.44e+003    1000       
       Soil      50.6            2.88e+003    1000       
       Sediment  0.096           1.3e+004     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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