ChemSpider 2D Image | 4-Chloro-2-ethoxycarbonylphenylboronic acid | C9H10BClO4

4-Chloro-2-ethoxycarbonylphenylboronic acid

  • Molecular FormulaC9H10BClO4
  • Average mass228.437 Da
  • Monoisotopic mass228.036072 Da
  • ChemSpider ID12951170

More details:

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

[4-Chlor-2-(ethoxycarbonyl)phenyl]borsäure [German] [ACD/IUPAC Name]
[4-Chloro-2-(ethoxycarbonyl)phenyl]boronic acid [ACD/IUPAC Name]
4-Chloro-2-ethoxycarbonylphenylboronic acid
850568-61-5 [RN]
Acide [4-chloro-2-(éthoxycarbonyl)phényl]boronique [French] [ACD/IUPAC Name]
Benzoic acid, 2-borono-5-chloro-, ethyl ester [ACD/Index Name]
(4-Chloro-2-ethoxycarbonyl)benzeneboronic acid
(4-chloro-2-ethoxycarbonylphenyl)boronic acid
4-Chloro-2-(ethoxycarbonyl)benzeneboronic acid
4-chloro-2-(ethoxycarbonyl)benzeneboronicacid
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: 397.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 194.4±30.7 °C
Index of Refraction: 1.544
Molar Refractivity: 53.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.73
ACD/KOC (pH 5.5): 528.12
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 36.55
ACD/KOC (pH 7.4): 431.58
Polar Surface Area: 67 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 170.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  164.8
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4475e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-011 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)         :   0.6306
   Biowin2 (Non-Linear Model)     :   0.8616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4569
   Biowin6 (MITI Non-Linear Model):   0.2625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2658
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2517 E-12 cm3/molecule-sec
      Half-Life =     4.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1168
      Log Koc:  3.067 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.259E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.504  days   
  Kb Half-Life at pH 7:     355.044  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.351 (BCF = 22.45)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.619E+007  hours   (2.758E+006 days)
    Half-Life from Model Lake : 7.221E+008  hours   (3.009E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000923        114          1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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