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ChemSpider 2D Image | [4-(Trifluoromethoxy)phenyl]boronic acid | C7H6BF3O3

[4-(Trifluoromethoxy)phenyl]boronic acid

  • Molecular FormulaC7H6BF3O3
  • Average mass205.927 Da
  • Monoisotopic mass206.036209 Da
  • ChemSpider ID2016138

More details:






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

[4-(Trifluormethoxy)phenyl]borsäure [German] [ACD/IUPAC Name]
[4-(Trifluoromethoxy)phenyl]boranediol
[4-(Trifluoromethoxy)phenyl]boronic acid [ACD/IUPAC Name]
4-(Trifluoromethoxy)benzeneboronic acid
Acide [4-(trifluorométhoxy)phényl]boronique [French] [ACD/IUPAC Name]
B-[4-(Trifluoromethoxy)phenyl]boronic acid
Boronic acid, B-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
QBQR DOXFFF [WLN]
(4-(Trifluoromethoxy)phenyl)boronic acid
[139301-27-2]
More...

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

510130_ALDRICH [DBID]
MFCD01074648 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-33149]
      white powder Novochemy [NC-05016]
    • Safety:

      20/21/22 Novochemy [NC-33149]
      20/21/36/37/39 Novochemy [NC-05016] , [NC-33149]
      26-37 Alfa Aesar B23233
      36/37/38 Alfa Aesar B23233
      36/37/38 Novochemy [NC-05016]
      GHS07; GHS09 Novochemy [NC-05016] , [NC-33149]
      H304; H403 Novochemy [NC-33149]
      H315-H319-H335 Alfa Aesar B23233
      H332; H403 Novochemy [NC-05016]
      Irritant SynQuest 18371, 6660-3-54
      IRRITANT, STORE IN FREEZER Matrix Scientific 005344
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23233
      P309+P311; P211; P242 Novochemy [NC-05016] , [NC-33149]
      R22 Novochemy [NC-33149]
      R36/37/38 SynQuest 18371, 6660-3-54
      R52/53 Novochemy [NC-05016]
      S22,S24/25,S36/37/39,S45 SynQuest 18371, 6660-3-54
      Warning Alfa Aesar B23233
      Warning Novochemy [NC-05016] , [NC-33149]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23233
      Xn Abblis Chemicals AB1004347

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

Density: 1.4±0.1 g/cm3
Boiling Point: 256.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 109.0±30.1 °C
Index of Refraction: 1.462
Molar Refractivity: 40.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.00
ACD/KOC (pH 5.5): 317.97
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 19.55
ACD/KOC (pH 7.4): 282.46
Polar Surface Area: 50 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 34.9±5.0 dyne/cm
Molar Volume: 145.6±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  186.6
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0337e+005 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]:  2.628E-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)         :   0.2610
   Biowin2 (Non-Linear Model)     :   0.0343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1730  (months      )
   Biowin4 (Primary Survey Model) :   3.3534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3797
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6324
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7840 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2367
      Log Koc:  3.374 

 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 = 1.409 (BCF = 25.67)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.197E+005  hours   (1.332E+004 days)
    Half-Life from Model Lake : 3.487E+006  hours   (1.453E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0145          11.8         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.175           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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