ChemSpider 2D Image | (5-Chloro-4-methoxy-2-methylphenyl)boronic acid | C8H10BClO3

(5-Chloro-4-methoxy-2-methylphenyl)boronic acid

  • Molecular FormulaC8H10BClO3
  • Average mass200.427 Da
  • Monoisotopic mass200.041153 Da
  • ChemSpider ID9564938

More details:

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

(5-Chlor-4-methoxy-2-methylphenyl)borsäure [German] [ACD/IUPAC Name]
(5-Chloro-4-methoxy-2-methylphenyl)boronic acid [ACD/IUPAC Name]
511295-09-3 [RN]
Acide (5-chloro-4-méthoxy-2-méthylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(5-chloro-4-methoxy-2-methylphenyl)- [ACD/Index Name]
(5-CHLORO-4-METHOXY-2-METHYLPHENYL)BORONICACID
[511295-09-3] [RN]
5-CHLORO-4-METHOXY-2-METHYLPHENYLBORONIC ACID
5-Chloro-4-methoxy-2-methylphenylboronicacid
98%
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 365.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 174.8±30.7 °C
    Index of Refraction: 1.539
    Molar Refractivity: 49.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.84
    ACD/KOC (pH 5.5): 486.11
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 32.04
    ACD/KOC (pH 7.4): 390.95
    Polar Surface Area: 50 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 45.0±5.0 dyne/cm
    Molar Volume: 156.7±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.61E-007 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):  127.7
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97666 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]:  1.355E-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)         :   0.6563
   Biowin2 (Non-Linear Model)     :   0.7256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3756
   Biowin6 (MITI Non-Linear Model):   0.1694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0304
 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):  0.000101 Pa (7.61E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.516 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6364 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1590
      Log Koc:  3.201 

 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 = 1.584 (BCF = 38.33)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.118E+006  hours   (2.549E+005 days)
    Half-Life from Model Lake : 6.675E+007  hours   (2.781E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0023          14.6         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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