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Search term: 148901-52-4 (Found by approved synonym)
ChemSpider 2D Image | 2-Fluoro-6-(4-(methylsulfanyl)phenoxy)benzonitrile | C14H10FNOS

2-Fluoro-6-(4-(methylsulfanyl)phenoxy)benzonitrile

  • Molecular FormulaC14H10FNOS
  • Average mass259.299 Da
  • Monoisotopic mass259.046722 Da
  • ChemSpider ID539787

More details:

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

148901-52-4 [RN]
2-Fluor-6-[4-(methylsulfanyl)phenoxy]benzonitril [German] [ACD/IUPAC Name]
2-Fluoro-6-(4-(methylsulfanyl)phenoxy)benzonitrile
2-Fluoro-6-[4-(methylsulfanyl)phenoxy]benzonitrile [ACD/IUPAC Name]
2-Fluoro-6-[4-(méthylsulfanyl)phénoxy]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-fluoro-6-[4-(methylthio)phenoxy]- [ACD/Index Name]
[148901-52-4] [RN]
2-fluoro-6-(4-(methylthio)phenoxy)benzonitrile
2-fluoro-6-(4-methylsulfanylphenoxy)benzonitrile
2-Fluoro-6-[4-(methylsulphanyl)phenoxy]benzonitrile
More...

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

Maybridge1_005072 [DBID]
MFCD00068069 [DBID]
ZINC00161252 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 372.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.9±27.9 °C
Index of Refraction: 1.619
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 805.09
ACD/KOC (pH 5.5): 4184.14
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 805.09
ACD/KOC (pH 7.4): 4184.14
Polar Surface Area: 58 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 201.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-006  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  10.44
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-008  atm-m3/mole
   Group Method:   3.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -5.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2530
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0787  (months      )
   Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2829
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2665
 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):  0.00535 Pa (4.01E-005 mm Hg)
  Log Koa (Koawin est  ): 9.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000561 
       Octanol/air (Koa) model:  0.000564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.043 
       Octanol/air (Koa) model:  0.0431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3104 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8047
      Log Koc:  3.906 

 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 = 2.040 (BCF = 109.5)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2995  hours   (124.8 days)
    Half-Life from Model Lake :  3.28E+004  hours   (1367 days)

 Removal In Wastewater Treatment:
    Total removal:              14.48  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.388           24.9         1000       
   Water     12.9            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  1.29            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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