ChemSpider 2D Image | 2-[(8,8-Dimethyl-9-oxa-2-azaspiro[5.5]undec-2-yl)methyl]-1H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one | C28H37N3O2

2-[(8,8-Dimethyl-9-oxa-2-azaspiro[5.5]undec-2-yl)methyl]-1H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one

  • Molecular FormulaC28H37N3O2
  • Average mass447.612 Da
  • Monoisotopic mass447.288574 Da
  • ChemSpider ID2150901

More details:

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

2-[(8,8-Dimethyl-9-oxa-2-azaspiro[5.5]undec-2-yl)methyl]-1H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one [ACD/IUPAC Name]
Spiro[benzo[h]quinazoline-5(1H),1'-cyclopentan]-4(6H)-one, 2-[(8,8-dimethyl-9-oxa-2-azaspiro[5.5]undec-2-yl)methyl]- [ACD/Index Name]
spiro[benzo[h]quinazoline-5(3H),1'-cyclopentan]-4(6H)-one, 2-[(8,8-dimethyl-9-oxa-2-azaspiro[5.5]undec-2-yl)methyl]-
2-[(10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl)methyl]spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
2-[(8,8-dimethyl-9-oxa-2-azaspiro[5.5]undec-2-yl)methyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
2-[(8,8-DIMETHYL-9-OXA-2-AZASPIRO[5.5]UNDECAN-2-YL)METHYL]SPIRO[3,6-DIHYDROBENZO[H]QUINAZOLINE-5,1'-CYCLOPENTANE]-4-ONE
337494-75-4 [RN]
AC1MEC8T
CCG-19540
HMS656E20
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01322111 [DBID]
ChemDiv1_024396 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 602.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.4±34.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 129.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 176.61
    ACD/KOC (pH 5.5): 433.20
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 6162.13
    ACD/KOC (pH 7.4): 15114.37
    Polar Surface Area: 54 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 350.2±7.0 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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-015  (Modified Grain method)
    Subcooled liquid VP: 4.28E-012 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):  0.008495
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9918 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -14.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5153
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3753  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2556
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4555
 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):  5.71E-010 Pa (4.28E-012 mm Hg)
  Log Koa (Koawin est  ): 20.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E+003 
       Octanol/air (Koa) model:  1.72E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3011 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.505E+007
      Log Koc:  7.177 

 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 = 4.042 (BCF = 1.101e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.458E+013  hours   (1.024E+012 days)
    Half-Life from Model Lake : 2.681E+014  hours   (1.117E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       2.13e-005       1.11         1000       
   Water     1.03            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  40.5            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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