ChemSpider 2D Image | 1'H-Spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one | C13H16N2O

1'H-Spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID598088

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

1'H-Spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-on [German] [ACD/IUPAC Name]
1'H-Spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [ACD/IUPAC Name]
1'H-Spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one [French] [ACD/IUPAC Name]
950-31-2 [RN]
MFCD02029491 [MDL number]
Spiro[cyclohexane-1,2'(1'H)-quinazolin]-4'(3'H)-one [ACD/Index Name]
1h-spiro[cyclohexane-1,2-quinazolin]-4(3h)-one
1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-ol
2',3'-dihydrospiro[cyclohexane-1,2'-quinazoline]-4'(1'H)-one
3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/13867277 [DBID]
BAS 12409108 [DBID]
ZINC00053744 [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: 479.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 207.0±23.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 62.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 33.19
    ACD/KOC (pH 5.5): 426.81
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.22
    ACD/KOC (pH 7.4): 427.19
    Polar Surface Area: 41 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 180.0±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) =  3.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  406.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  168.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
        Subcooled liquid VP: 5.74E-006 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):  71.03
           log Kow used: 3.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1177.7 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.20E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.492E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.17  (KowWin est)
      Log Kaw used:  -7.531  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.701
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4370
       Biowin2 (Non-Linear Model)     :   0.2687
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3199  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4793  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2368
       Biowin6 (MITI Non-Linear Model):   0.1196
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3256
     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):  0.000765 Pa (5.74E-006 mm Hg)
      Log Koa (Koawin est  ): 10.701
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00392 
           Octanol/air (Koa) model:  0.0123 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.124 
           Mackay model           :  0.239 
           Octanol/air (Koa) model:  0.497 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  51.4518 E-12 cm3/molecule-sec
          Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.495 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  347.4
          Log Koc:  2.541 
    
     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 = 1.739 (BCF = 54.82)
           log Kow used: 3.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.196E+006  hours   (4.983E+004 days)
        Half-Life from Model Lake : 1.305E+007  hours   (5.436E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.42  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.29  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       0.00623         4.99         1000       
       Water     12.5            900          1000       
       Soil      87.1            1.8e+003     1000       
       Sediment  0.418           8.1e+003     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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