Found 1 result

Search term: WFIPMZZOAIIOOG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Fluoro-1-isothiocyanato-2-methylbenzene | C8H6FNS

4-Fluoro-1-isothiocyanato-2-methylbenzene

  • Molecular FormulaC8H6FNS
  • Average mass167.203 Da
  • Monoisotopic mass167.020493 Da
  • ChemSpider ID2019041

More details:

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

4-Fluor-1-isothiocyanato-2-methylbenzol [German] [ACD/IUPAC Name]
4-Fluoro-1-isothiocyanato-2-methylbenzene [ACD/IUPAC Name]
4-Fluoro-1-isothiocyanato-2-méthylbenzène [French] [ACD/IUPAC Name]
52317-97-2 [RN]
Benzene, 4-fluoro-1-isothiocyanato-2-methyl- [ACD/Index Name]
[52317-97-2] [RN]
175205-39-7 [RN]
4-fluoro-2-methylbenzenisothiocyanate
4-Fluoro-2-methylphenyl isothiocyanate
4-Fluoro-2-methylphenylisothiocyanate
More...

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

MFCD00046805 [DBID]
ZINC00162092 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.1±0.1 g/cm3
Boiling Point: 252.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 106.7±24.0 °C
Index of Refraction: 1.546
Molar Refractivity: 46.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.26
ACD/KOC (pH 5.5): 2182.26
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.26
ACD/KOC (pH 7.4): 2182.26
Polar Surface Area: 44 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 31.0±7.0 dyne/cm
Molar Volume: 148.1±7.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0333  (Modified Grain method)
    Subcooled liquid VP: 0.0456 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):  20.88
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.509E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -1.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0874
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2982
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  6.08 Pa (0.0456 mm Hg)
  Log Koa (Koawin est  ): 5.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-007 
       Octanol/air (Koa) model:  7.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-005 
       Mackay model           :  3.95E-005 
       Octanol/air (Koa) model:  5.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1306 E-12 cm3/molecule-sec
      Half-Life =     1.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203
      Log Koc:  2.308 

 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 = 2.440 (BCF = 275.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00101 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.069  hours
    Half-Life from Model Lake :        131  hours   (5.458 days)

 Removal In Wastewater Treatment:
    Total removal:              50.39  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    29.89  percent
    Total to Air:               20.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.99            36           1000       
   Water     9.62            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 922 hr

Click to predict properties on the Chemicalize site


Advertisement