ChemSpider 2D Image | 1-Phenyl-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione | C21H19N3O3

1-Phenyl-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID580156

More details:

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

1-Phenyl-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione [ACD/IUPAC Name]
Spiro[pyrimidine-5(2H),4'(5'H)-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione, 1',2',3',3'a-tetrahydro-1-phenyl- [ACD/Index Name]
spiro[pyrimidine-5(4H),4'(5'H)-pyrrolo[1,2-a]quinoline]-4,6(1H)-dione, 1',2',3',3'a-tetrahydro-2-hydroxy-1-phenyl-
1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
2-hydroxy-1-phenyl-1',2',3',3a'-tetrahydro-4H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-4,6(1H)-dione
879452-34-3 [RN]

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

MLS000042490 [DBID]
SMR000047945 [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: 1.710
    Molar Refractivity: 98.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 38.09
    ACD/KOC (pH 5.5): 378.17
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 75.34
    ACD/KOC (pH 7.4): 748.05
    Polar Surface Area: 70 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 73.0±5.0 dyne/cm
    Molar Volume: 252.6±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-016  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  25.63
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -13.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3691
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8808  (months      )
   Biowin4 (Primary Survey Model) :   2.8212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2904
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6561
 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):  9.75E-011 Pa (7.31E-013 mm Hg)
  Log Koa (Koawin est  ): 16.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+004 
       Octanol/air (Koa) model:  8.83E+003 
   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 = 259.6460 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.660 Min
   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    :  1.078E+004
      Log Koc:  4.033 

 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 = 1.387 (BCF = 24.36)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.189E+012  hours   (1.329E+011 days)
    Half-Life from Model Lake : 3.479E+013  hours   (1.45E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.00432         0.989        1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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