ChemSpider 2D Image | SP-203 | C13H6F2N2S

SP-203

  • Molecular FormulaC13H6F2N2S
  • Average mass260.262 Da
  • Monoisotopic mass260.021973 Da
  • ChemSpider ID20568644

More details:

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

3-Fluor-5-{[2-(fluormethyl)-1,3-thiazol-4-yl]ethinyl}benzonitril [German] [ACD/IUPAC Name]
3-Fluoro-5-{[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl}benzonitrile [ACD/IUPAC Name]
3-Fluoro-5-{[2-(fluorométhyl)-1,3-thiazol-4-yl]éthynyl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-fluoro-5-[2-[2-(fluoromethyl)-4-thiazolyl]ethynyl]- [ACD/Index Name]
SP-203
3-fluoro-5-(2-(2-(fluoromethyl)thiazol-4-yl)ethynyl)benzonitrile
3-fluoro-5-[2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl]benzonitrile
3-fluoro-5-[2-[2-(fluoromethyl)-4-thiazolyl]ethynyl]benzonitrile
3-fluoro-5-[2-[2-(fluoromethyl)thiazol-4-yl]ethynyl]benzonitrile
3-fluoro-5-{2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl}benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T35FOR92W2 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.0±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 64.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.10
ACD/KOC (pH 5.5): 714.10
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.10
ACD/KOC (pH 7.4): 714.10
Polar Surface Area: 65 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 184.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-006  (Modified Grain method)
    Subcooled liquid VP: 4.34E-005 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):  18.55
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1207
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1347  (months      )
   Biowin4 (Primary Survey Model) :   3.4205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0214
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  0.00579 Pa (4.34E-005 mm Hg)
  Log Koa (Koawin est  ): 10.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7508 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.395E+004
      Log Koc:  4.531 

 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 = 1.810 (BCF = 64.5)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.17E+005  hours   (3.821E+004 days)
    Half-Life from Model Lake :     1E+007  hours   (4.168E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00506         8.08         1000       
   Water     9.87            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.465           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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