ChemSpider 2D Image | 2-(Difluoromethoxy)-5-fluorobenzonitrile | C8H4F3NO

2-(Difluoromethoxy)-5-fluorobenzonitrile

  • Molecular FormulaC8H4F3NO
  • Average mass187.119 Da
  • Monoisotopic mass187.024506 Da
  • ChemSpider ID16788104

More details:

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

1017778-48-1 [RN]
2-(Difluormethoxy)-5-fluorbenzonitril [German] [ACD/IUPAC Name]
2-(Difluoromethoxy)-5-fluorobenzonitrile [ACD/IUPAC Name]
2-(Difluorométhoxy)-5-fluorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-(difluoromethoxy)-5-fluoro- [ACD/Index Name]
NCR CF FOYFF [WLN]
2-(Difluoromethoxy)-5-fluorobenzenecarbonitrile
95%
MFCD09832329 [MDL number]
PS-11454
  • Miscellaneous

    • Safety:

      20/21/22-36/38 Alfa Aesar H31695
      26-36/37 Alfa Aesar H31695
      6.1 Alfa Aesar H31695
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar H31695
      H302-H312-H332-H315-H319 Alfa Aesar H31695
      P261-P280-P305+P351+P338-P304+P340-P362-P501a Alfa Aesar H31695
      Warning Alfa Aesar H31695

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

Density: 1.4±0.1 g/cm3
Boiling Point: 252.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 106.5±25.9 °C
Index of Refraction: 1.461
Molar Refractivity: 38.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.59
ACD/KOC (pH 5.5): 270.99
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.59
ACD/KOC (pH 7.4): 270.99
Polar Surface Area: 33 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 138.5±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  380
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.941E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -3.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2874
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2382  (months      )
   Biowin4 (Primary Survey Model) :   3.6031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4485
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5620
 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):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 5.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  6.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  5.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3862 E-12 cm3/molecule-sec
      Half-Life =     7.716 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.3
      Log Koc:  2.518 

 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 = 0.978 (BCF = 9.506)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       57.8  hours   (2.408 days)
    Half-Life from Model Lake :      745.2  hours   (31.05 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68            185          1000       
   Water     26              1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 1.08e+003 hr

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