ChemSpider 2D Image | 3-Chloro-2-methylphenylboronic acid | C7H8BClO2

3-Chloro-2-methylphenylboronic acid

  • Molecular FormulaC7H8BClO2
  • Average mass170.401 Da
  • Monoisotopic mass170.030594 Da
  • ChemSpider ID2973917

More details:

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

(3-Chlor-2-methylphenyl)borsäure [German] [ACD/IUPAC Name]
(3-Chloro-2-methylphenyl)boronic acid [ACD/IUPAC Name]
313545-20-9 [RN]
3-Chloro-2-methylphenylboronic acid
Acide (3-chloro-2-méthylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3-chloro-2-methylphenyl)- [ACD/Index Name]
MFCD04115641 [MDL number]
(3-Chloro-2-methyl-phenyl)boronic acid
(3-CHLORO-2-METHYLPHENYL)BORONICACID
[313545-20-9] [RN]
More...

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

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

    • Safety:

      26-37 Alfa Aesar H30893
      36/37/38 Alfa Aesar H30893
      H315-H319-H335 Alfa Aesar H30893
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H30893
      Warning Alfa Aesar H30893
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H30893

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

Density: 1.3±0.1 g/cm3
Boiling Point: 325.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 150.6±30.7 °C
Index of Refraction: 1.549
Molar Refractivity: 42.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.89
ACD/KOC (pH 5.5): 520.37
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 27.84
ACD/KOC (pH 7.4): 330.03
Polar Surface Area: 40 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 134.4±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  210.5
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7646e+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]:  5.091E-010 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)         :   0.5387
   Biowin2 (Non-Linear Model)     :   0.2995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2775
   Biowin6 (MITI Non-Linear Model):   0.1251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2243
 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):  0.000519 Pa (3.89E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00578 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0974 E-12 cm3/molecule-sec
      Half-Life =     5.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2234
      Log Koc:  3.349 

 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 = 1.521 (BCF = 33.21)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.501E+006  hours   (6.255E+004 days)
    Half-Life from Model Lake : 1.638E+007  hours   (6.823E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00485         122          1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

Click to predict properties on the Chemicalize site


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