Found 1 result

Search term: RANMKZOIRJYIGZ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4-(1,3-Dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-dimethoxy-1',3'-dimethyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione | C23H26N4O8


  • Molecular FormulaC23H26N4O8
  • Average mass486.474 Da
  • Monoisotopic mass486.175049 Da
  • ChemSpider ID2936896

More details:

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

4-(1,3-Dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-dimethoxy-1',3'-dimethyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trion [German] [ACD/IUPAC Name]
4-(1,3-Dimethyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-dimethoxy-1',3'-dimethyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione [ACD/IUPAC Name]
4-(1,3-Diméthyl-2,4,6-trioxohexahydro-5-pyrimidinyl)-6,7-diméthoxy-1',3'-diméthyl-3,4-dihydro-1H,2'H-spiro[naphthalene-2,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione [French] [ACD/IUPAC Name]
Spiro[naphthalene-2(1H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione, 4-(hexahydro-1,3-dimethyl-2,4,6-trioxo-5-pyrimidinyl)-3,4-dihydro-6,7-dimethoxy-1',3'-dimethyl- [ACD/Index Name]
895907-76-3 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 619.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.6±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 119.0±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -1.46
    ACD/LogD (pH 5.5): -0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.28
    ACD/LogD (pH 7.4): -2.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 71.4±5.0 dyne/cm
    Molar Volume: 330.3±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) =  0.52
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  847.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.14E-021  (Modified Grain method)
        Subcooled liquid VP: 1.61E-017 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):  315.8
           log Kow used: 0.52 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.5331 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.63E-031  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.365E-024 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.52  (KowWin est)
      Log Kaw used:  -28.452  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  28.972
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7052
       Biowin2 (Non-Linear Model)     :   0.5071
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6460  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0096  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2915
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0941
     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):  2.15E-015 Pa (1.61E-017 mm Hg)
      Log Koa (Koawin est  ): 28.972
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.4E+009 
           Octanol/air (Koa) model:  2.3E+016 
       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 =  82.2822 E-12 cm3/molecule-sec
          Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.560 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  1.248E+004
          Log Koc:  4.096 
     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: 0.52 (estimated)
     Volatilization from Water:
        Henry LC:  8.63E-031 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.496E+027  hours   (6.235E+025 days)
        Half-Life from Model Lake : 1.632E+028  hours   (6.802E+026 days)
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       1.32e-012       3.12         1000       
       Water     51.5            4.32e+003    1000       
       Soil      48.4            8.64e+003    1000       
       Sediment  0.105           3.89e+004    0          
         Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site