ChemSpider 2D Image | 2'-Ethyl-1,3-dimethyl-6'-nitro-1'-propyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione | C19H24N4O5

2'-Ethyl-1,3-dimethyl-6'-nitro-1'-propyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione

  • Molecular FormulaC19H24N4O5
  • Average mass388.418 Da
  • Monoisotopic mass388.174683 Da
  • ChemSpider ID2911569

More details:






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

2'-Ethyl-1,3-dimethyl-6'-nitro-1'-propyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trion [German] [ACD/IUPAC Name]
2'-Ethyl-1,3-dimethyl-6'-nitro-1'-propyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione [ACD/IUPAC Name]
2'-Éthyl-1,3-diméthyl-6'-nitro-1'-propyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione [French] [ACD/IUPAC Name]
Spiro[pyrimidine-5(2H),3'(2'H)-quinoline]-2,4,6(1H,3H)-trione, 2'-ethyl-1',4'-dihydro-1,3-dimethyl-6'-nitro-1'-propyl- [ACD/Index Name]
2'-ethyl-1,3-dimethyl-6'-nitro-1'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
2-ethyl-11,13-dimethyl-6-nitro-1-propylspiro[1',2',3,4'-tetrahydroquinoline-3,5'-1,3,5-trihydropyrimidine]-12,14,16-trione
695223-05-3 [RN]

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

A3369/0143062 [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: 553.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.6±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 100.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.46
    ACD/KOC (pH 5.5): 1149.73
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.46
    ACD/KOC (pH 7.4): 1149.73
    Polar Surface Area: 107 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 63.1±5.0 dyne/cm
    Molar Volume: 287.2±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) =  3.04
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  624.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  270.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.37E-014  (Modified Grain method)
        Subcooled liquid VP: 1.7E-011 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):  3.763
           log Kow used: 3.04 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.55759 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.15E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.577E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.04  (KowWin est)
      Log Kaw used:  -15.677  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.717
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0769
       Biowin2 (Non-Linear Model)     :   0.0002
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6294  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6690  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5169
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3960
     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):  2.27E-009 Pa (1.7E-011 mm Hg)
      Log Koa (Koawin est  ): 18.717
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.32E+003 
           Octanol/air (Koa) model:  1.28E+006 
       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 = 128.9367 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.995 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    :  1555
          Log Koc:  3.192 
    
     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 = 1.637 (BCF = 43.36)
           log Kow used: 3.04 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.241E+014  hours   (9.336E+012 days)
        Half-Life from Model Lake : 2.444E+015  hours   (1.018E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.04  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     5.92  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       1.06e-006       1.99         1000       
       Water     6.59            4.32e+003    1000       
       Soil      93.2            8.64e+003    1000       
       Sediment  0.206           3.89e+004    0          
         Persistence Time: 6.61e+003 hr
    
    
    
    
                        

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