ChemSpider 2D Image | 4-Vinylbenzotrifluoride | C9H7F3

4-Vinylbenzotrifluoride

  • Molecular FormulaC9H7F3
  • Average mass172.147 Da
  • Monoisotopic mass172.049988 Da
  • ChemSpider ID2062942

More details:

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

1-(Trifluormethyl)-4-vinylbenzol [German] [ACD/IUPAC Name]
1-(Trifluoromethyl)-4-vinylbenzene [ACD/IUPAC Name]
1-(Trifluorométhyl)-4-vinylbenzène [French] [ACD/IUPAC Name]
1-Ethenyl-4-(trifluoromethyl)benzene
4-(Trifluoromethyl)styrene
402-50-6 [RN]
4-Vinylbenzotrifluoride
Benzene, 1-ethenyl-4-(trifluoromethyl)- [ACD/Index Name]
FXFFR D1U1 [WLN]
MFCD00075539 [MDL number]
More...

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

369608_ALDRICH [DBID]
91872_FLUKA [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      65-66 deg C / 40 mm (160.0749-161.3297 °C / 760 mmHg) Alfa Aesar
      65-66 deg C / 40 mmHg (160.0749-161.3297 °C / 760 mmHg) Manchester Organics A17740
      65-66 °C / 40 mm (160.0749-161.3297 °C / 760 mmHg) Alfa Aesar H53513
      65-66 °C / 40 mm (160.0749-161.3297 °C / 760 mmHg) Oakwood
      65-66 °C / 40 mm (160.0749-161.3297 °C / 760 mmHg) Oakwood 068130

    • Experimental Flash Point:

      42 °C Alfa Aesar
      42 °F (5.5556 °C) Alfa Aesar H53513
      42 °C Oakwood
      42 °C Oakwood 068130

    • Experimental Density:

      1.165 g/mL Alfa Aesar H53513
      1.165 g/mL Oakwood 068130
  • Miscellaneous

    • Safety:

      10-36/37/38 Alfa Aesar H53513
      23-26-37-60 Alfa Aesar H53513
      3 Alfa Aesar H53513
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar H53513
      H226-H315-H319-H335 Alfa Aesar H53513
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H53513
      Warning Alfa Aesar H53513

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

Density: 1.2±0.1 g/cm3
Boiling Point: 150.6±0.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.478
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.58
ACD/KOC (pH 5.5): 3011.74
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 508.58
ACD/KOC (pH 7.4): 3011.74
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 148.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.47
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -0.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1452
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3036
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2338
 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):  421 Pa (3.16 mm Hg)
  Log Koa (Koawin est  ): 3.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-009 
       Octanol/air (Koa) model:  1.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.57E-007 
       Mackay model           :  5.7E-007 
       Octanol/air (Koa) model:  1.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6685 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.813 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 4.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 2.271 (BCF = 186.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.371  hours
    Half-Life from Model Lake :        125  hours   (5.207 days)

 Removal In Wastewater Treatment:
    Total removal:              91.43  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    14.67  percent
    Total to Air:               76.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            5.55         1000       
   Water     27.3            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  4.63            8.1e+003     0          
     Persistence Time: 288 hr

Click to predict properties on the Chemicalize site


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