ChemSpider 2D Image | perfluorophenyl isothiocyanate | C7F5NS

perfluorophenyl isothiocyanate

  • Molecular FormulaC7F5NS
  • Average mass225.139 Da
  • Monoisotopic mass224.967163 Da
  • ChemSpider ID110048

More details:






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

1,2,3,4,5-Pentafluor-6-isothiocyanatobenzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentafluoro-6-isothiocyanatobenzene [ACD/IUPAC Name]
1,2,3,4,5-Pentafluoro-6-isothiocyanatobenzène [French] [ACD/IUPAC Name]
252-791-9 [EINECS]
35923-79-6 [RN]
Benzene, 1,2,3,4,5-pentafluoro-6-isothiocyanato- [ACD/Index Name]
BENZENE, PENTAFLUOROISOTHIOCYANATO-
MFCD00041042 [MDL number]
Pentafluorophenyl isothiocyanate
Pentafluorophenylisothiocyanate
More...

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

76755_FLUKA [DBID]
ZINC04269631 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-34 Alfa Aesar L11874
      26-36/37/39-45 Alfa Aesar L11874
      8 Alfa Aesar L11874
      Corrosive/Toxic/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 22614, 7668-2-05
      Danger Alfa Aesar L11874
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L11874
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L11874
      H314-H302-H312-H332 Alfa Aesar L11874
      MOISTURE SENSITIVE, LACHRYMATOR, TOXIC, CORROSIVE Matrix Scientific 006066
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L11874
      R20/22,R34,R41 SynQuest 22614, 7668-2-05
      S23,S24/25,S26,S36/37/39,S45 SynQuest 22614, 7668-2-05

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

Density: 1.6±0.1 g/cm3
Boiling Point: 224.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 89.4±27.3 °C
Index of Refraction: 1.492
Molar Refractivity: 42.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.79
ACD/KOC (pH 5.5): 2718.59
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 440.79
ACD/KOC (pH 7.4): 2718.59
Polar Surface Area: 44 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 23.7±7.0 dyne/cm
Molar Volume: 144.7±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.251  (Modified Grain method)
    Subcooled liquid VP: 0.282 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):  6.457
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -1.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4096
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1293
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  37.6 Pa (0.282 mm Hg)
  Log Koa (Koawin est  ): 5.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-008 
       Octanol/air (Koa) model:  7.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-006 
       Mackay model           :  6.38E-006 
       Octanol/air (Koa) model:  6.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4790 E-12 cm3/molecule-sec
      Half-Life =    22.332 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  956.2
      Log Koc:  2.981 

 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 = 2.636 (BCF = 432.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.051  hours
    Half-Life from Model Lake :      148.2  hours   (6.175 days)

 Removal In Wastewater Treatment:
    Total removal:              63.83  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    40.31  percent
    Total to Air:               23.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            536          1000       
   Water     3.19            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 3.18e+003 hr




                    

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