ChemSpider 2D Image | 3-Chloro-4-(trifluoromethyl)phenylboronic acid | C7H5BClF3O2

3-Chloro-4-(trifluoromethyl)phenylboronic acid

  • Molecular FormulaC7H5BClF3O2
  • Average mass224.373 Da
  • Monoisotopic mass224.002319 Da
  • ChemSpider ID3001488

More details:

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

[3-Chlor-4-(trifluormethyl)phenyl]borsäure [German] [ACD/IUPAC Name]
[3-Chloro-4-(trifluoromethyl)phenyl]boronic acid [ACD/IUPAC Name]
3-Chloro-4-(trifluoromethyl)phenylboronic acid
847756-88-1 [RN]
Acide [3-chloro-4-(trifluorométhyl)phényl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-chloro-4-(trifluoromethyl)phenyl]- [ACD/Index Name]
MFCD03788417 [MDL number]
??3-Chloro-5-(trifluoromethyl)phenylboronic acid
1-benzhydryl-4-[(E)-cinnamyl]piperazine
3-Chloro-4-(trifluoromethyl)benzeneboronic acid
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H53120
      36/37/38 Alfa Aesar H53120
      H315-H319-H335 Alfa Aesar H53120
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H53120
      Warning Alfa Aesar H53120
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H53120

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

Density: 1.5±0.1 g/cm3
Boiling Point: 308.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 140.3±30.7 °C
Index of Refraction: 1.485
Molar Refractivity: 43.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.36
ACD/KOC (pH 5.5): 661.10
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 12.98
ACD/KOC (pH 7.4): 137.56
Polar Surface Area: 40 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 150.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-007  (Modified Grain method)
    Subcooled liquid VP: 6.93E-006 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):  49.53
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14514 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]:  5.424E-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)         :  -0.0621
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9838  (months      )
   Biowin4 (Primary Survey Model) :   3.0843  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.000924 Pa (6.93E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00325 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5557 E-12 cm3/molecule-sec
      Half-Life =    19.248 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9642
      Log Koc:  3.984 

 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 = 1.841 (BCF = 69.4)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.617E+005  hours   (6737 days)
    Half-Life from Model Lake : 1.764E+006  hours   (7.35E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0291          462          1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.506           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

Click to predict properties on the Chemicalize site


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