ChemSpider 2D Image | (4-Chloro-3-ethoxyphenyl)boronic acid | C8H10BClO3

(4-Chloro-3-ethoxyphenyl)boronic acid

  • Molecular FormulaC8H10BClO3
  • Average mass200.427 Da
  • Monoisotopic mass200.041153 Da
  • ChemSpider ID12951206

More details:

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

(4-Chlor-3-ethoxyphenyl)borsäure [German] [ACD/IUPAC Name]
(4-Chloro-3-ethoxyphenyl)boronic acid [ACD/IUPAC Name]
900174-62-1 [RN]
Acide (4-chloro-3-éthoxyphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(4-chloro-3-ethoxyphenyl)- [ACD/Index Name]
(4-Chloro-3-ethoxyphenyl)boronicacid
[900174-62-1] [RN]
1-(1H-benzo[d]imidazol-2-yl)-N-methylmethanamine
4-chloro-3-ethoxyphenylboronic acid
4-chloro-3-ethoxyphenylboronicacid
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 351.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 166.2±30.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 49.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.67
    ACD/KOC (pH 5.5): 458.09
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 28.80
    ACD/KOC (pH 7.4): 359.68
    Polar Surface Area: 50 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 157.1±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-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):  142.6
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95079 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]:  1.082E-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)         :   0.6016
   Biowin2 (Non-Linear Model)     :   0.5976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3917
   Biowin6 (MITI Non-Linear Model):   0.2063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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 =  12.7320 E-12 cm3/molecule-sec
      Half-Life =     0.840 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.081 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    :  1774
      Log Koc:  3.249 

 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 = 1.540 (BCF = 34.7)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.661E+006  hours   (3.192E+005 days)
    Half-Life from Model Lake : 8.358E+007  hours   (3.482E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00186         20.2         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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