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Search term: MF = 'C_{10}H_{6}F_{3}NO'
ChemSpider 2D Image | 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile | C10H6F3NO

3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile

  • Molecular FormulaC10H6F3NO
  • Average mass213.156 Da
  • Monoisotopic mass213.040146 Da
  • ChemSpider ID453848

More details:

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

3-(Trifluoromethyl)benzoylacetonitrile
3-Oxo-3-[​3-(triflu​oromethyl​)phenyl]p​ropionit​rile
3-Oxo-3-[3-(trifluormethyl)phenyl]propannitril [German] [ACD/IUPAC Name]
3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile [ACD/IUPAC Name]
3-Oxo-3-[3-(trifluorométhyl)phényl]propanenitrile [French] [ACD/IUPAC Name]
Benzenepropanenitrile, β-oxo-3-(trifluoromethyl)- [ACD/Index Name]
MFCD00052315 [MDL number]
NC1VR CXFFF [WLN]
β-Oxo-3-(trifluoromethyl)benzenepropanenitrile
[27328-86-5] [RN]
More...

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

Maybridge1_000123 [DBID]
MixCom1_000233 [DBID]
ZINC00128855 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 280.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.1±27.3 °C
Index of Refraction: 1.469
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.87
ACD/KOC (pH 5.5): 373.73
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 8.81
ACD/KOC (pH 7.4): 118.12
Polar Surface Area: 41 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 164.4±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)
    Subcooled liquid VP: 0.00427 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):  603.2
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  791.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.486E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -5.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4395
   Biowin2 (Non-Linear Model)     :   0.1829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1103  (months      )
   Biowin4 (Primary Survey Model) :   3.1784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  0.569 Pa (0.00427 mm Hg)
  Log Koa (Koawin est  ): 7.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-006 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00019 
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  0.000835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4904 E-12 cm3/molecule-sec
      Half-Life =    21.812 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222.7
      Log Koc:  2.348 

 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 = -0.163 (BCF = 0.6874)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+004  hours   (1006 days)
    Half-Life from Model Lake : 2.636E+005  hours   (1.098E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.27            523          1000       
   Water     28.6            1.44e+003    1000       
   Soil      71              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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