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ChemSpider 2D Image | (4-Trifluoromethylphenyl)boronic acid | C7H6BF3O2

(4-Trifluoromethylphenyl)boronic acid

  • Molecular FormulaC7H6BF3O2
  • Average mass189.928 Da
  • Monoisotopic mass190.041290 Da
  • ChemSpider ID2016141

More details:






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

(4-Trifluoromethylphenyl)boronic acid
[4-(Trifluormethyl)phenyl]borsäure [German] [ACD/IUPAC Name]
[4-(Trifluoromethyl)phenyl]boranediol
[4-(Trifluoromethyl)phenyl]boronic acid [ACD/IUPAC Name]
128796-39-4 [RN]
4-(Trifluoromethyl)benzeneboronic acid
4-(Trifluoromethyl)phenylboronic acid
Acide [4-(trifluorométhyl)phényl]boronique [French] [ACD/IUPAC Name]
B-[4-(Trifluoromethyl)phenyl]boronic acid
Boronic acid, B-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
More...

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

439320_ALDRICH [DBID]
MFCD00151855 [DBID]
nchembio.2007.34-comp11 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-04325]
    • Safety:

      20/21/36/37/39 Novochemy [NC-04325]
      26-37 Alfa Aesar B22374
      26-37-60 Alfa Aesar B22374
      36/37/38 Alfa Aesar B22374
      36/37/38 Novochemy [NC-04325]
      GHS07; GHS09 Novochemy [NC-04325]
      H315-H319-H335 Alfa Aesar B22374
      H332; H403 Novochemy [NC-04325]
      Irritant SynQuest 3896, 6860-3-14
      IRRITANT, STORE IN FREEZER Matrix Scientific 005437
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22374
      P332+P313; P305+P351+P338 Novochemy [NC-04325]
      R36/37/38 SynQuest 3896, 6860-3-14
      R52/53 Novochemy [NC-04325]
      S22,S24/25,S36/37/39,S45 SynQuest 3896, 6860-3-14
      Warning Alfa Aesar B22374
      Warning Novochemy [NC-04325]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22374
      Xi Abblis Chemicals AB1001883

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

Density: 1.4±0.1 g/cm3
Boiling Point: 258.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 110.2±30.1 °C
Index of Refraction: 1.462
Molar Refractivity: 38.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.70
ACD/KOC (pH 5.5): 335.07
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 17.25
ACD/KOC (pH 7.4): 243.85
Polar Surface Area: 40 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 32.9±5.0 dyne/cm
Molar Volume: 139.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-006  (Modified Grain method)
    Subcooled liquid VP: 2.87E-005 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):  265.3
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.746E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1367
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.00383 Pa (2.87E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000784 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0275 
       Mackay model           :  0.059 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6719 E-12 cm3/molecule-sec
      Half-Life =    15.918 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5832
      Log Koc:  3.766 

 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 = 1.345 (BCF = 22.14)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.404E+005  hours   (5851 days)
    Half-Life from Model Lake : 1.532E+006  hours   (6.383E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0463          382          1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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