Found 3624 results

Search term: DATA_SOURCE in ('A1 BioChem Labs')

ChemSpider 2D Image | 3-Chlorophenylboronic acid | C6H6BClO2

3-Chlorophenylboronic acid

  • Molecular FormulaC6H6BClO2
  • Average mass156.375 Da
  • Monoisotopic mass156.014938 Da
  • ChemSpider ID2016075

More details:






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

(3-Chlorphenyl)borsäure [German] [ACD/IUPAC Name]
3-Chlorophenylboronic acid
Acide (3-chlorophényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3-chlorophenyl)- [ACD/Index Name]
63503-60-6 [RN]
(3-Chlorophenyl)Boranediol
[63503-60-6]
2-(Methoxycarbonyl)benzeneboronic acid, pinacol ester
26833-87-4 [RN]
39919-65-8 [RN]
More...

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

417521_ALDRICH [DBID]
MFCD00161354 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 311.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 142.1±28.4 °C
Index of Refraction: 1.558
Molar Refractivity: 38.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.82
ACD/KOC (pH 5.5): 315.44
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 12.93
ACD/KOC (pH 7.4): 186.92
Polar Surface Area: 40 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 118.3±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    MP  (exp database):  284-289 deg C
    Subcooled liquid VP: 8.88E-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):  717
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4288e+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]:  3.444E-012 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)         :   0.4907
   Biowin2 (Non-Linear Model)     :   0.2266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2860
   Biowin6 (MITI Non-Linear Model):   0.1509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.00118 Pa (8.88E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0838 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6516 E-12 cm3/molecule-sec
      Half-Life =     6.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 1.100 (BCF = 12.59)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.126E+008  hours   (8.859E+006 days)
    Half-Life from Model Lake : 2.319E+009  hours   (9.664E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.000383        155          1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form