ChemSpider 2D Image | 2-Phenyl-1'H-spiro[indene-1,2'-quinazoline]-3,4'(2H,3'H)-dione | C22H16N2O2

2-Phenyl-1'H-spiro[indene-1,2'-quinazoline]-3,4'(2H,3'H)-dione

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID2641278

More details:

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

2-Phenyl-1'H-spiro[indene-1,2'-quinazoline]-3,4'(2H,3'H)-dion [German] [ACD/IUPAC Name]
2-Phenyl-1'H-spiro[indene-1,2'-quinazoline]-3,4'(2H,3'H)-dione [ACD/IUPAC Name]
2-Phényl-1'H-spiro[indene-1,2'-quinazoline]-3,4'(2H,3'H)-dione [French] [ACD/IUPAC Name]
Spiro[1H-indene-1,2'(1'H)-quinazoline]-3,4'(3'H,2H)-dione, 2-phenyl- [ACD/Index Name]
1022401-68-8 [RN]
12-phenylspiro[1,2,3-trihydroquinazoline-2,3'-indane]-4,11-dione
2-phenyl-1',3'-dihydro-2H-spiro[indene-1,2'-quinazoline]-3,4'-dione
2-phenyl-2,3,3',4'-tetrahydro-1'H-spiro[indene-1,2'-quinazoline]-3,4'-dione
MFCD00955525 [MDL number]
MS-11359

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 649.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 242.9±31.7 °C
Index of Refraction: 1.726
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.76
ACD/KOC (pH 5.5): 1384.70
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.76
ACD/KOC (pH 7.4): 1384.71
Polar Surface Area: 58 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 246.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
    Subcooled liquid VP: 5.54E-010 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):  8.255
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5676
   Biowin2 (Non-Linear Model)     :   0.3014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9704  (months      )
   Biowin4 (Primary Survey Model) :   3.2144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0491
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8395
 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):  7.39E-008 Pa (5.54E-010 mm Hg)
  Log Koa (Koawin est  ): 16.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.6 
       Octanol/air (Koa) model:  7.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0739 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.374 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    :  8051
      Log Koc:  3.906 

 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 = 1.105 (BCF = 12.73)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.218E+011  hours   (2.174E+010 days)
    Half-Life from Model Lake : 5.693E+012  hours   (2.372E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       2.62e-005       4.75         1000       
   Water     9.34            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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