ChemSpider 2D Image | 4-Methyl-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one | C20H22N2O

4-Methyl-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID612169

More details:






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

4-Methyl-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-on [German] [ACD/IUPAC Name]
4-Methyl-3'-phenyl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [ACD/IUPAC Name]
4-Méthyl-3'-phényl-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,2'(1'H)-quinazolin]-4'(3'H)-one, 4-methyl-3'-phenyl- [ACD/Index Name]
11-methyl-3-phenylspiro[1,2,3-trihydroquinazoline-2,4'-cyclohexane]-4-one
4-methyl-3'-phenyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one
4'-METHYL-3-PHENYLSPIRO[1H-QUINAZOLINE-2,1'-CYCLOHEXANE]-4-ONE
MFCD01872786

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

A2204/0092773 [DBID]
EU-0052421 [DBID]
MLS000534618 [DBID]
SMR000142055 [DBID]
ZINC00084169 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 493.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.5±26.8 °C
    Index of Refraction: 1.641
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1009.81
    ACD/KOC (pH 5.5): 4920.27
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1010.19
    ACD/KOC (pH 7.4): 4922.12
    Polar Surface Area: 32 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 53.9±5.0 dyne/cm
    Molar Volume: 255.1±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) =  5.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  466.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
        Subcooled liquid VP: 1.93E-007 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):  0.4018
           log Kow used: 5.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.32722 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.92E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.000E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.21  (KowWin est)
      Log Kaw used:  -6.696  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.906
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5222
       Biowin2 (Non-Linear Model)     :   0.3817
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1428  (months      )
       Biowin4 (Primary Survey Model) :   3.3542  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0028
       Biowin6 (MITI Non-Linear Model):   0.0128
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5047
     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):  2.57E-005 Pa (1.93E-007 mm Hg)
      Log Koa (Koawin est  ): 11.906
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.117 
           Octanol/air (Koa) model:  0.198 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.808 
           Mackay model           :  0.903 
           Octanol/air (Koa) model:  0.941 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  60.0576 E-12 cm3/molecule-sec
          Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.137 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.242E+004
          Log Koc:  4.351 
    
     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 = 3.310 (BCF = 2042)
           log Kow used: 5.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.083E+005  hours   (8679 days)
        Half-Life from Model Lake : 2.273E+006  hours   (9.469E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              83.33  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    82.62  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       0.0423          4.27         1000       
       Water     6.45            1.44e+003    1000       
       Soil      62.7            2.88e+003    1000       
       Sediment  30.9            1.3e+004     0          
         Persistence Time: 2.93e+003 hr
    
    
    
    
                        

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