ChemSpider 2D Image | 7',7'-Dimethyl-2'-(methylsulfanyl)-5'-oxo-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-3'-carbonitrile | C18H24N2OS

7',7'-Dimethyl-2'-(methylsulfanyl)-5'-oxo-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-3'-carbonitrile

  • Molecular FormulaC18H24N2OS
  • Average mass316.461 Da
  • Monoisotopic mass316.160919 Da
  • ChemSpider ID798909

More details:

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

7',7'-Dimethyl-2'-(methylsulfanyl)-5'-oxo-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-3'-carbonitril [German] [ACD/IUPAC Name]
7',7'-Dimethyl-2'-(methylsulfanyl)-5'-oxo-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-3'-carbonitrile [ACD/IUPAC Name]
7',7'-Diméthyl-2'-(méthylsulfanyl)-5'-oxo-5',6',7',8'-tétrahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-3'-carbonitrile [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,4'(1'H)-quinoline]-3'-carbonitrile, 5',6',7',8'-tetrahydro-7',7'-dimethyl-2'-(methylthio)-5'-oxo- [ACD/Index Name]
211613-58-0 [RN]
7',7'-dimethyl-2'-(methylthio)-5'-oxo-5',6',7',8'-tetrahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-3'-carbonitrile
7,7-dimethyl-2-methylsulfanyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-3-carbonitrile

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 480.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.4±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 89.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 419.78
    ACD/KOC (pH 5.5): 2625.19
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 419.78
    ACD/KOC (pH 7.4): 2625.19
    Polar Surface Area: 78 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 267.7±5.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-007 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):  46.71
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  850.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.277E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6967
   Biowin2 (Non-Linear Model)     :   0.5913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9952  (months      )
   Biowin4 (Primary Survey Model) :   3.0401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2679
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1258
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 10.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1310 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 Hrs
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5434
      Log Koc:  3.735 

 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 = 2.064 (BCF = 116)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.397E+005  hours   (2.249E+004 days)
    Half-Life from Model Lake : 5.887E+006  hours   (2.453E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.021           1.65         1000       
   Water     11.3            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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