ChemSpider 2D Image | 2-Allyl-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C26H26N2O

2-Allyl-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC26H26N2O
  • Average mass382.497 Da
  • Monoisotopic mass382.204498 Da
  • ChemSpider ID1396048

More details:

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

2-Allyl-3-phenyl-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, 3-phenyl-2-(2-propen-1-yl)- [ACD/Index Name]
2-allyl-3-phenyl-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(3H)-one
331837-23-1 [RN]
3-phenyl-2-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
5'-phenyl-4'-(prop-2-en-1-yl)-3',5'-diazaspiro[cyclohexane-1,8'-tricyclo[8.4.0.02,7]tetradecane]-1'(14'),2'(7'),3',10',12'-pentaen-6'-one
AC1LXELS
AC1Q2AAP
AGN-PC-0K912O
AKOS000505384
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AL-281/36997049 [DBID]
BAS 00608731 [DBID]
ZINC02117670 [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: 552.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.1±32.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 117.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.47
    ACD/LogD (pH 5.5): 5.80
    ACD/BCF (pH 5.5): 15181.18
    ACD/KOC (pH 5.5): 34241.56
    ACD/LogD (pH 7.4): 5.80
    ACD/BCF (pH 7.4): 15182.71
    ACD/KOC (pH 7.4): 34245.02
    Polar Surface Area: 33 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 325.6±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) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.83E-009 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):  0.000648
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -7.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7744
   Biowin2 (Non-Linear Model)     :   0.7153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0347  (months      )
   Biowin4 (Primary Survey Model) :   3.2842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0467
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6231
 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):  5.11E-007 Pa (3.83E-009 mm Hg)
  Log Koa (Koawin est  ): 15.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87 
       Octanol/air (Koa) model:  1.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7345 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.013E+006
      Log Koc:  6.479 

 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 = 3.520 (BCF = 3308)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.47E+006  hours   (1.446E+005 days)
    Half-Life from Model Lake : 3.785E+007  hours   (1.577E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0195          2.41         1000       
   Water     1.37            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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