ChemSpider 2D Image | 3-(Isobutylsulfanyl)-1-phenyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile | C20H22N2S

3-(Isobutylsulfanyl)-1-phenyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID1513458

More details:






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

3-(Isobutylsulfanyl)-1-phenyl-5,6,7,8-tetrahydro-4-isochinolincarbonitril [German] [ACD/IUPAC Name]
3-(Isobutylsulfanyl)-1-phényl-5,6,7,8-tétrahydro-4-isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
3-(Isobutylsulfanyl)-1-phenyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile [ACD/IUPAC Name]
4-Isoquinolinecarbonitrile, 5,6,7,8-tetrahydro-3-[(2-methylpropyl)thio]-1-phenyl- [ACD/Index Name]
3-(2-methylpropylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
3-[(2-methylpropyl)sulfanyl]-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
315246-93-6 [RN]
C20H22N2S

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

ZINC02392803 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.5±28.7 °C
Index of Refraction: 1.614
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21178.46
ACD/KOC (pH 5.5): 43457.13
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21178.51
ACD/KOC (pH 7.4): 43457.23
Polar Surface Area: 62 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 277.9±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  0.01873
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.568E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -8.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0833
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1344
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  7.47E-005 Pa (5.6E-007 mm Hg)
  Log Koa (Koawin est  ): 14.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0402 
       Octanol/air (Koa) model:  71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1926 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.042E+005
      Log Koc:  5.781 

 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 = 4.181 (BCF = 1.517e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.692E+006  hours   (2.372E+005 days)
    Half-Life from Model Lake : 6.209E+007  hours   (2.587E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00195         12.7         1000       
   Water     2.44            900          1000       
   Soil      44.3            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 3.69e+003 hr




                    

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