Found 10 results

Search term: MF = 'C_{6}H_{6}BClO_{3}'
ChemSpider 2D Image | (3-Chloro-4-hydroxyphenyl)boronic acid | C6H6BClO3

(3-Chloro-4-hydroxyphenyl)boronic acid

  • Molecular FormulaC6H6BClO3
  • Average mass172.374 Da
  • Monoisotopic mass172.009857 Da
  • ChemSpider ID13666457

More details:

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

(3-Chlor-4-hydroxyphenyl)borsäure [German] [ACD/IUPAC Name]
(3-Chloro-4-hydroxyphenyl)boronic acid [ACD/IUPAC Name]
182344-13-4 [RN]
Acide (3-chloro-4-hydroxyphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3-chloro-4-hydroxyphenyl)- [ACD/Index Name]
(3-(3-(pyrrolidin-1-yl)propoxy)phenyl)boronic acid
(3-Chloro-4-hydroxy-phenyl)boronic acid
[182344-13-4] [RN]
11,11'-(Piperazine-1,4-diyl)-bis-8-chloro-5H-dibenze[b,e][1,4]-diazepine
1334216-21-5 [RN]
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: 1.5±0.1 g/cm3
Boiling Point: 360.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 171.9±30.7 °C
Index of Refraction: 1.602
Molar Refractivity: 39.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.14
ACD/KOC (pH 5.5): 169.37
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.21
ACD/KOC (pH 7.4): 115.07
Polar Surface Area: 61 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 115.5±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  5908
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-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)         :   0.5989
   Biowin2 (Non-Linear Model)     :   0.3668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2944
   Biowin6 (MITI Non-Linear Model):   0.1393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2282
 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):  0.000105 Pa (7.84E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.509 
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1506 E-12 cm3/molecule-sec
      Half-Life =     1.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 0.730 (BCF = 5.372)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.647E+008  hours   (1.52E+007 days)
    Half-Life from Model Lake : 3.979E+009  hours   (1.658E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       4.71e-005       25.3         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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