ChemSpider 2D Image | 1-Allyl-3'-phenyl-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dione | C24H19N3O2

1-Allyl-3'-phenyl-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dione

  • Molecular FormulaC24H19N3O2
  • Average mass381.427 Da
  • Monoisotopic mass381.147736 Da
  • ChemSpider ID2193899

More details:

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

1-Allyl-3'-phenyl-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dion [German] [ACD/IUPAC Name]
1-Allyl-3'-phenyl-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dione [ACD/IUPAC Name]
1-Allyl-3'-phényl-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dione [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,2'(1'H)-quinazoline]-2,4'(3'H,1H)-dione, 3'-phenyl-1-(2-propen-1-yl)- [ACD/Index Name]
3'-phenyl-1-(prop-2-en-1-yl)-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-2,4'-dione
3'-phenyl-1-(prop-2-en-1-yl)-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dione
3-phenyl-11-prop-2-enylspiro[1,2,3-trihydroquinazoline-2,3'-indoline]-4,12-dione
3-PHENYL-1'-PROP-2-ENYLSPIRO[1H-QUINAZOLINE-2,3'-INDOLE]-2',4-DIONE
MFCD02039530
spiro[3H-indole-3,2'(1'H)-quinazoline]-2,4'(3'H,1H)-dione, 3'-phenyl-1-(2-propenyl)-

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

A2264/0095353 [DBID]
ChemDiv1_012197 [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: 674.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 361.8±31.5 °C
    Index of Refraction: 1.729
    Molar Refractivity: 111.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 399.41
    ACD/KOC (pH 5.5): 2533.38
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 399.41
    ACD/KOC (pH 7.4): 2533.40
    Polar Surface Area: 53 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 279.1±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-013  (Modified Grain method)
    Subcooled liquid VP: 8.25E-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):  10.28
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -8.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6967
   Biowin2 (Non-Linear Model)     :   0.7584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9228  (months      )
   Biowin4 (Primary Survey Model) :   3.4513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0846
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1287
 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):  1.1E-008 Pa (8.25E-011 mm Hg)
  Log Koa (Koawin est  ): 11.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  273 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3282 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.332 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  1.006E+005
      Log Koc:  5.003 

 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 = 1.634 (BCF = 43.05)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+007  hours   (8.939E+005 days)
    Half-Life from Model Lake :  2.34E+008  hours   (9.752E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0614          2.39         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.41            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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