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Search term: YDNOJUAQBFXZCR-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Pentafluorophenylacetonitrile | C8H2F5N

Pentafluorophenylacetonitrile

  • Molecular FormulaC8H2F5N
  • Average mass207.100 Da
  • Monoisotopic mass207.010742 Da
  • ChemSpider ID62758

More details:






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

(2,3,4,5,6-Pentafluorophenyl)acetonitrile
(Pentafluorophenyl)acetonitrile [ACD/IUPAC Name]
(Pentafluorophényl)acétonitrile [French] [ACD/IUPAC Name]
(Pentafluorphenyl)acetonitril [German] [ACD/IUPAC Name]
2,3,4,5,6-Pentafluorobenzeneacetonitrile
2,3,4,5,6-PENTAFLUOROPHENYLACETONITRILE
211-498-6 [EINECS]
653-30-5 [RN]
Benzeneacetonitrile, 2,3,4,5,6-pentafluoro- [ACD/Index Name]
Pentafluorophenylacetonitrile
More...

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

MFCD00013814 [DBID]
248096_ALDRICH [DBID]
AIDS130791 [DBID]
AIDS-130791 [DBID]
NCI60_004873 [DBID]
NSC 612875 [DBID]
NSC612875 [DBID]
ZINC01612151 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 222.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 72.6±25.9 °C
Index of Refraction: 1.435
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.52
ACD/KOC (pH 5.5): 430.00
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.52
ACD/KOC (pH 7.4): 430.00
Polar Surface Area: 24 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 136.7±3.0 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.217  (Modified Grain method)
    Subcooled liquid VP: 0.223 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):  141.1
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2038.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.191E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -3.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.0940
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6244  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1989
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8287
 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):  29.7 Pa (0.223 mm Hg)
  Log Koa (Koawin est  ): 6.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  4.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-006 
       Mackay model           :  8.07E-006 
       Octanol/air (Koa) model:  3.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4359 E-12 cm3/molecule-sec
      Half-Life =    24.540 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2283
      Log Koc:  3.358 

 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 = 1.275 (BCF = 18.82)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      159.3  hours   (6.636 days)
    Half-Life from Model Lake :       1858  hours   (77.42 days)

 Removal In Wastewater Treatment:
    Total removal:               3.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            589          1000       
   Water     15.6            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 2.58e+003 hr




                    

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