ChemSpider 2D Image | 2,4,5-Trifluoro-3-methoxybenzonitrile | C8H4F3NO

2,4,5-Trifluoro-3-methoxybenzonitrile

  • Molecular FormulaC8H4F3NO
  • Average mass187.119 Da
  • Monoisotopic mass187.024506 Da
  • ChemSpider ID14521436

More details:

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

112811-63-9 [RN]
2,4,5-Trifluor-3-methoxybenzonitril [German] [ACD/IUPAC Name]
2,4,5-Trifluoro-3-methoxybenzonitrile [ACD/IUPAC Name]
2,4,5-Trifluoro-3-méthoxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2,4,5-trifluoro-3-methoxy- [ACD/Index Name]
NCR BF DF EF CO1 [WLN]
(R)-5-Phenylmorpholin-2-one
(R)-5-Phenyl-morpholin-2-one
[112811-63-9] [RN]
97%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 217.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 85.3±27.3 °C
    Index of Refraction: 1.467
    Molar Refractivity: 38.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.65
    ACD/KOC (pH 5.5): 201.75
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.65
    ACD/KOC (pH 7.4): 201.75
    Polar Surface Area: 33 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 35.2±5.0 dyne/cm
    Molar Volume: 137.0±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.114  (Modified Grain method)
    Subcooled liquid VP: 0.135 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):  349.3
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-006  atm-m3/mole
   Group Method:   8.10E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.035E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -3.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3326
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4831
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8391
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 5.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  2.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2313 E-12 cm3/molecule-sec
      Half-Life =     8.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.3
      Log Koc:  2.508 

 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 = 1.011 (BCF = 10.26)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00081 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.385  hours
    Half-Life from Model Lake :      140.7  hours   (5.863 days)

 Removal In Wastewater Treatment:
    Total removal:              27.35  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:               25.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18              208          1000       
   Water     33.2            4.32e+003    1000       
   Soil      48.7            8.64e+003    1000       
   Sediment  0.183           3.89e+004    0          
     Persistence Time: 355 hr

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