ChemSpider 2D Image | 2-(Butylsulfanyl)-6-(4-propoxyphenyl)-4-(trifluoromethyl)nicotinonitrile | C20H21F3N2OS

2-(Butylsulfanyl)-6-(4-propoxyphenyl)-4-(trifluoromethyl)nicotinonitrile

  • Molecular FormulaC20H21F3N2OS
  • Average mass394.454 Da
  • Monoisotopic mass394.132660 Da
  • ChemSpider ID3362393

More details:

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

2-(Butylsulfanyl)-6-(4-propoxyphenyl)-4-(trifluormethyl)nicotinonitril [German] [ACD/IUPAC Name]
2-(Butylsulfanyl)-6-(4-propoxyphenyl)-4-(trifluoromethyl)nicotinonitrile [ACD/IUPAC Name]
2-(Butylsulfanyl)-6-(4-propoxyphényl)-4-(trifluorométhyl)nicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-(butylthio)-6-(4-propoxyphenyl)-4-(trifluoromethyl)- [ACD/Index Name]
2-(butylsulfanyl)-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
2-butylsulfanyl-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
2-butylthio-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
608493-37-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.4±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 23065.39
ACD/KOC (pH 5.5): 46194.76
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 23065.39
ACD/KOC (pH 7.4): 46194.76
Polar Surface Area: 71 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 317.4±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.00362
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.287E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4321
   Biowin2 (Non-Linear Model)     :   0.2379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7582  (months      )
   Biowin4 (Primary Survey Model) :   3.2665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8311
 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):  2.48E-005 Pa (1.86E-007 mm Hg)
  Log Koa (Koawin est  ): 12.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  2.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.814 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7817 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+006
      Log Koc:  6.118 

 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 = 4.436 (BCF = 2.731e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.229E+004  hours   (3845 days)
    Half-Life from Model Lake : 1.007E+006  hours   (4.196E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0422          7.17         1000       
   Water     1.65            1.44e+003    1000       
   Soil      36.5            2.88e+003    1000       
   Sediment  61.8            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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