ChemSpider 2D Image | 3-Ethyl-2-[(2-methyl-2-propen-1-yl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C23H28N2OS

3-Ethyl-2-[(2-methyl-2-propen-1-yl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC23H28N2OS
  • Average mass380.546 Da
  • Monoisotopic mass380.192230 Da
  • ChemSpider ID1447929

More details:






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

3-Ethyl-2-[(2-methyl-2-propen-1-yl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
3-ethyl-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 3-ethyl-2-[(2-methyl-2-propen-1-yl)thio]- [ACD/Index Name]
337495-18-8 [RN]
3-ethyl-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

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

BAS 01322136 [DBID]
EU-0010211 [DBID]
ZINC02240110 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 274.0±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27447.68
ACD/KOC (pH 5.5): 52319.91
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27447.68
ACD/KOC (pH 7.4): 52319.91
Polar Surface Area: 58 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 318.7±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.97E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.003311
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.2994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0170  (months      )
   Biowin4 (Primary Survey Model) :   3.2822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4238
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 17.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  3.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3871 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.941E+006
      Log Koc:  6.288 

 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 = 4.637 (BCF = 4.332e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.86E+008  hours   (2.025E+007 days)
    Half-Life from Model Lake : 5.302E+009  hours   (2.209E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00055         1.76         1000       
   Water     1.27            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 6.08e+003 hr




                    

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