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Search term: MF = 'C_{22}H_{17}N_{3}O_{3}'
ChemSpider 2D Image | 5-Methoxy-3'-phenyl-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dione | C22H17N3O3

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

  • Molecular FormulaC22H17N3O3
  • Average mass371.389 Da
  • Monoisotopic mass371.126984 Da
  • ChemSpider ID2195412

More details:

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

5-Methoxy-3'-phenyl-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dion [German] [ACD/IUPAC Name]
5-Methoxy-3'-phenyl-1'H-spiro[indole-3,2'-quinazoline]-2,4'(1H,3'H)-dione [ACD/IUPAC Name]
5-Méthoxy-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, 5-methoxy-3'-phenyl- [ACD/Index Name]
15-methoxy-3-phenylspiro[1,2,3-trihydroquinazoline-2,3'-indoline]-4,12-dione
5-methoxy-3'-phenyl-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-2,4'-dione
5-METHOXY-3'-PHENYLSPIRO[1H-INDOLE-3,2'-1H-QUINAZOLINE]-2,4'-DIONE
MFCD01873012

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

ChemDiv1_017955 [DBID]
EU-0052453 [DBID]
MLS000113072 [DBID]
SMR000108979 [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: 673.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.0±3.0 kJ/mol
    Flash Point: 361.4±31.5 °C
    Index of Refraction: 1.736
    Molar Refractivity: 103.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.35
    ACD/KOC (pH 5.5): 995.72
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.35
    ACD/KOC (pH 7.4): 995.75
    Polar Surface Area: 71 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 73.9±5.0 dyne/cm
    Molar Volume: 258.2±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-014  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  37.93
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.785E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8334
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8868  (months      )
   Biowin4 (Primary Survey Model) :   3.5429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0647
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7402
 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):  2.85E-009 Pa (2.14E-011 mm Hg)
  Log Koa (Koawin est  ): 13.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9161 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 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    :  1.585E+004
      Log Koc:  4.200 

 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 = 1.178 (BCF = 15.07)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.644E+009  hours   (4.018E+008 days)
    Half-Life from Model Lake : 1.052E+011  hours   (4.384E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0341          3.34         1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.132           1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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