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Search term: MF = 'C_{17}H_{13}F_{3}N_{2}O_{2}S'
ChemSpider 2D Image | 2-((5-Formyl-2-methoxybenzyl)thio)-4-methyl-6-(trifluoromethyl)nicotinonitrile | C17H13F3N2O2S

2-((5-Formyl-2-methoxybenzyl)thio)-4-methyl-6-(trifluoromethyl)nicotinonitrile

  • Molecular FormulaC17H13F3N2O2S
  • Average mass366.358 Da
  • Monoisotopic mass366.064972 Da
  • ChemSpider ID878565

More details:

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

2-((5-Formyl-2-methoxybenzyl)thio)-4-methyl-6-(trifluoromethyl)nicotinonitrile
2-[(5-Formyl-2-methoxybenzyl)sulfanyl]-4-methyl-6-(trifluormethyl)nicotinonitril [German] [ACD/IUPAC Name]
2-[(5-Formyl-2-methoxybenzyl)sulfanyl]-4-methyl-6-(trifluoromethyl)nicotinonitrile [ACD/IUPAC Name]
2-[(5-Formyl-2-méthoxybenzyl)sulfanyl]-4-méthyl-6-(trifluorométhyl)nicotinonitrile [French] [ACD/IUPAC Name]
2-{[(5-formyl-2-methoxyphenyl)methyl]sulfanyl}-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
3-Pyridinecarbonitrile, 2-[[(5-formyl-2-methoxyphenyl)methyl]thio]-4-methyl-6-(trifluoromethyl)- [ACD/Index Name]
514856-37-2 [RN]
2-(5-Formyl-2-methoxy-benzylsulfanyl)-4-methyl-6-t
2-(5-Formyl-2-methoxy-benzylsulfanyl)-4-methyl-6-trifluoromethyl-nicotinonitrile
2-[(3-formyl-6-methoxyphenyl)methylthio]-4-methyl-6-(trifluoromethyl)pyridine- 3-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15612089 [DBID]
MFCD02253741 [DBID]
ZINC00680084 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 483.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 246.1±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 87.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 535.66
    ACD/KOC (pH 5.5): 3125.65
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 535.66
    ACD/KOC (pH 7.4): 3125.65
    Polar Surface Area: 88 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 53.9±5.0 dyne/cm
    Molar Volume: 265.5±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  0.4469
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6764
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4694  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3382
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9373
 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):  7.6E-005 Pa (5.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9226 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.135E+004
      Log Koc:  4.329 

 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 = 2.706 (BCF = 508.2)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+008  hours   (5.294E+006 days)
    Half-Life from Model Lake : 1.386E+009  hours   (5.775E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       4.19e-005       7.57         1000       
   Water     3.66            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.58            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

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