ChemSpider 2D Image | 6-tert-butyl-2-[(3-methoxybenzyl)sulfanyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile | C29H32N2O2S

6-tert-butyl-2-[(3-methoxybenzyl)sulfanyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

  • Molecular FormulaC29H32N2O2S
  • Average mass472.642 Da
  • Monoisotopic mass472.218445 Da
  • ChemSpider ID3051626

More details:

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

2-[(3-Methoxybenzyl)sulfanyl]-4-(4-methoxyphenyl)-6-(2-methyl-2-propanyl)-5,6,7,8-tetrahydro-3-chinolincarbonitril [German] [ACD/IUPAC Name]
2-[(3-Méthoxybenzyl)sulfanyl]-4-(4-méthoxyphényl)-6-(2-méthyl-2-propanyl)-5,6,7,8-tétrahydro-3-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
2-[(3-Methoxybenzyl)sulfanyl]-4-(4-methoxyphenyl)-6-(2-methyl-2-propanyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile [ACD/IUPAC Name]
3-Quinolinecarbonitrile, 6-(1,1-dimethylethyl)-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-2-[[(3-methoxyphenyl)methyl]thio]- [ACD/Index Name]
6-tert-butyl-2-[(3-methoxybenzyl)sulfanyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
(6S)-6-tert-butyl-4-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
354554-35-1 [RN]
6-(tert-butyl)-2-[(3-methoxybenzyl)sulfanyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
6-tert-butyl-4-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
6-tert-butyl-4-(4-methoxyphenyl)-2-{[(3-methoxyphenyl)methyl]sulfanyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
More...

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

AM-807/13103057 [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: 620.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 329.0±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 138.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.60
    ACD/LogD (pH 5.5): 7.34
    ACD/BCF (pH 5.5): 224097.33
    ACD/KOC (pH 5.5): 235186.70
    ACD/LogD (pH 7.4): 7.34
    ACD/BCF (pH 7.4): 224106.44
    ACD/KOC (pH 7.4): 235196.25
    Polar Surface Area: 80 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 396.5±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) =  9.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-013  (Modified Grain method)
    Subcooled liquid VP: 1.31E-010 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):  6.698e-006
       log Kow used: 9.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.532e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.30  (KowWin est)
  Log Kaw used:  -9.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9094
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0805
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6313
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 18.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  1.2E+006 
   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 = 163.1785 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.498750 E-17 cm3/molecule-sec
      Half-Life =     0.153 Days (at 7E11 mol/cm3)
      Half-Life =      3.668 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    :  1.325E+007
      Log Koc:  7.122 

 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 = 1.665 (BCF = 46.2)
       log Kow used: 9.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+008  hours   (5.325E+006 days)
    Half-Life from Model Lake : 1.394E+009  hours   (5.809E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00442         1.1          1000       
   Water     0.735           4.32e+003    1000       
   Soil      40.5            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement