ChemSpider 2D Image | 3-Allyl-2-(butylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one | C23H28N2OS

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

  • Molecular FormulaC23H28N2OS
  • Average mass380.546 Da
  • Monoisotopic mass380.192230 Da
  • ChemSpider ID1291498

More details:






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

3-Allyl-2-(butylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one [ACD/IUPAC Name]
3-allyl-2-(butylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one
Spiro[benzo[h]quinazoline-5(3H),1'-cyclopentan]-4(6H)-one, 2-(butylthio)-3-(2-propen-1-yl)- [ACD/Index Name]
2-(butylsulfanyl)-3-(prop-2-en-1-yl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
2-butylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
327169-63-1 [RN]
3-allyl-2-(butylthio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
4'-(butylsulfanyl)-5'-(prop-2-en-1-yl)-3',5'-diazaspiro[cyclopentane-1,8'-tricyclo[8.4.0.02,7]tetradecane]-1'(10'),2'(7'),3',11',13'-pentaen-6'-one

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

BAS 00818542 [DBID]
ZINC01814176 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 537.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 114.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21352.94
ACD/KOC (pH 5.5): 43713.15
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21352.94
ACD/KOC (pH 7.4): 43713.15
Polar Surface Area: 58 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 319.6±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  0.003698
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0066569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7557
   Biowin2 (Non-Linear Model)     :   0.7298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0470
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5635
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 17.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  3.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9407 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.411 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.316E+006
      Log Koc:  6.365 

 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 = 4.714 (BCF = 5.172e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.739E+008  hours   (2.391E+007 days)
    Half-Life from Model Lake : 6.261E+009  hours   (2.609E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.000815        2.11         1000       
   Water     1.76            900          1000       
   Soil      40.7            1.8e+003     1000       
   Sediment  57.5            8.1e+003     0          
     Persistence Time: 3.98e+003 hr




                    

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