ChemSpider 2D Image | 3-(3-Butyl-2-methyl-quinolin-4-ylsulfanyl)-propionitrile | C17H20N2S

3-(3-Butyl-2-methyl-quinolin-4-ylsulfanyl)-propionitrile

  • Molecular FormulaC17H20N2S
  • Average mass284.419 Da
  • Monoisotopic mass284.134705 Da
  • ChemSpider ID1484334

More details:

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

3-(3-Butyl-2-methyl-quinolin-4-ylsulfanyl)-propionitrile
3-[(3-Butyl-2-methyl-4-chinolinyl)sulfanyl]propannitril [German] [ACD/IUPAC Name]
3-[(3-Butyl-2-méthyl-4-quinoléinyl)sulfanyl]propanenitrile [French] [ACD/IUPAC Name]
3-[(3-Butyl-2-methyl-4-quinolinyl)sulfanyl]propanenitrile [ACD/IUPAC Name]
3-[(3-butyl-2-methylquinolin-4-yl)sulfanyl]propanenitrile
Propanenitrile, 3-[(3-butyl-2-methyl-4-quinolinyl)thio]- [ACD/Index Name]
3-(3-butyl-2-methylquinolin-4-yl)sulfanylpropanenitrile
487023-34-7 [RN]

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

MLS000591833 [DBID]
SMR000218438 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.1±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 87.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 840.32
    ACD/KOC (pH 5.5): 3383.49
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1943.03
    ACD/KOC (pH 7.4): 7823.47
    Polar Surface Area: 62 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 254.7±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  0.6228
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   3.15E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1369
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1544
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3325
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9517 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+005
      Log Koc:  5.098 

 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 = 3.015 (BCF = 1035)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.135E+007  hours   (1.306E+006 days)
    Half-Life from Model Lake :  3.42E+008  hours   (1.425E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000387        3.34         1000       
   Water     8.96            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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