ChemSpider 2D Image | 3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C26H35N3O3

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC26H35N3O3
  • Average mass437.574 Da
  • Monoisotopic mass437.267853 Da
  • ChemSpider ID2373115

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

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-[(2-hydroxyethyl)amino]-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-2-[(2-hydroxyethyl)amino]spiro[3,5,6-trihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
3-(2,2-dimethyloxan-4-yl)-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-[(2-hydroxyethyl)amino]-5,6-dihydro-4(3H)-oxospiro(benzo[h]quinazoline-5,1'-cyclopentane)
3-[(4S)-2,2-dimethyloxan-4-yl]-2-(2-hydroxyethylamino)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
302903-56-6 [RN]
AC1MJWRH
AGN-PC-0K8M05
HMS1545E18
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00818631 [DBID]
TimTec1_003978 [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: 613.2±65.0 °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: 324.7±34.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 123.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1250.96
    ACD/KOC (pH 5.5): 5724.17
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1259.94
    ACD/KOC (pH 7.4): 5765.24
    Polar Surface Area: 74 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 338.5±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-016  (Modified Grain method)
    Subcooled liquid VP: 2.03E-013 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):  0.06398
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.328E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -19.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2476
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8302  (months      )
   Biowin4 (Primary Survey Model) :   3.1661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0819
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0561
 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):  2.71E-011 Pa (2.03E-013 mm Hg)
  Log Koa (Koawin est  ): 24.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  4.11E+011 
   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 = 156.7492 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 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    :  3.346E+004
      Log Koc:  4.524 

 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 = 2.658 (BCF = 455.2)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.168E+017  hours   (2.153E+016 days)
    Half-Life from Model Lake : 5.638E+018  hours   (2.349E+017 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       6.55e-008       1.46         1000       
   Water     5.29            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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