ChemSpider 2D Image | 1-({[3-Cyano-6-(2-furyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)proline | C18H14F3N3O4S

1-({[3-Cyano-6-(2-furyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)proline

  • Molecular FormulaC18H14F3N3O4S
  • Average mass425.382 Da
  • Monoisotopic mass425.065704 Da
  • ChemSpider ID10013232

More details:

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

1-({[3-Cyan-6-(2-furyl)-4-(trifluormethyl)-2-pyridinyl]sulfanyl}acetyl)prolin [German] [ACD/IUPAC Name]
1-({[3-Cyano-6-(2-furyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetyl)proline [ACD/IUPAC Name]
1-(2-{[3-Cyano-6-(2-furyl)-4-(trifluorométhyl)-2-pyridinyl]sulfanyl}acétyl)proline [French] [ACD/IUPAC Name]
Proline, 1-[2-[[3-cyano-6-(2-furanyl)-4-(trifluoromethyl)-2-pyridinyl]thio]acetyl]- [ACD/Index Name]
1-(2-((3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)pyridin-2-yl)thio)acetyl)pyrrolidine-2-carboxylic acid
1-[2-[3-cyano-6-(furan-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]pyrrolidine-2-carboxylic acid
1008857-25-7 [RN]
AGN-PC-00H7KF
AKOS003679099
MCULE-5374882073
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/43276844 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 631.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 335.9±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 95.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.06
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 133 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 70.1±5.0 dyne/cm
    Molar Volume: 273.5±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-012  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  6.23
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -15.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4599
   Biowin2 (Non-Linear Model)     :   0.0862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7600  (months      )
   Biowin4 (Primary Survey Model) :   3.4667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4197
 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):  8.31E-008 Pa (6.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  6.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4527 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.425E+004
      Log Koc:  4.385 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+014  hours   (1.159E+013 days)
    Half-Life from Model Lake : 3.035E+015  hours   (1.265E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       5.5e-008        3.81         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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