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

1'-Isobutyl-2'-isopropyl-6'-nitro-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 ID4456066

More details:






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

1'-Isobutyl-2'-isopropyl-6'-nitro-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trion [German] [ACD/IUPAC Name]
1'-Isobutyl-2'-isopropyl-6'-nitro-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione [ACD/IUPAC Name]
1'-Isobutyl-2'-isopropyl-6'-nitro-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, 1',4'-dihydro-2'-(1-methylethyl)-1'-(2-methylpropyl)-6'-nitro- [ACD/Index Name]
1'-(2-methylpropyl)-6'-nitro-2'-(propan-2-yl)-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione
2-(methylethyl)-1-(2-methylpropyl)-6-nitrospiro[1',2',3,4'-tetrahydroquinoline-3,5'-1,3,5-trihydropyrimidine]-12,14,16-trione

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

A3745/0158695 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.27
ACD/KOC (pH 5.5): 2102.99
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 253.72
ACD/KOC (pH 7.4): 1730.86
Polar Surface Area: 124 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 290.8±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-017  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.671
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -16.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.564
      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)    :  -0.7171
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7797
 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):  1.43E-011 Pa (1.07E-013 mm Hg)
  Log Koa (Koawin est  ): 19.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+005 
       Octanol/air (Koa) model:  8.99E+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 = 130.6308 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 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    :  2360
      Log Koc:  3.373 

 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 = 1.955 (BCF = 90.15)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.138E+014  hours   (2.557E+013 days)
    Half-Life from Model Lake : 6.696E+015  hours   (2.79E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       6.83e-005       1.97         1000       
   Water     4.94            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.467           3.89e+004    0          
     Persistence Time: 7.48e+003 hr




                    

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