ChemSpider 2D Image | 3-chloro-4-propoxyphenylboronic acid | C9H12BClO3

3-chloro-4-propoxyphenylboronic acid

  • Molecular FormulaC9H12BClO3
  • Average mass214.454 Da
  • Monoisotopic mass214.056808 Da
  • ChemSpider ID2744876

More details:

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

(3-Chlor-4-propoxyphenyl)borsäure [German] [ACD/IUPAC Name]
(3-Chloro-4-propoxyphenyl)boronic acid [ACD/IUPAC Name]
3-chloro-4-propoxyphenylboronic acid
480438-57-1 [RN]
Acide (3-chloro-4-propoxyphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3-chloro-4-propoxyphenyl)- [ACD/Index Name]
MFCD03701555 [MDL number]
(3-Chloro-4-propoxyphenyl)boronicacid
[480438-57-1] [RN]
3-Chloro-4-propoxybenzeneboronic acid
More...

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

564451_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.7±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: 174.4±30.7 °C
Index of Refraction: 1.532
Molar Refractivity: 53.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.25
ACD/KOC (pH 5.5): 676.15
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 42.15
ACD/KOC (pH 7.4): 450.56
Polar Surface Area: 50 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 173.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-008  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  45.92
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29542 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]:  1.579E-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)         :   0.5949
   Biowin2 (Non-Linear Model)     :   0.5489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2979
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0026 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3271
      Log Koc:  3.515 

 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 = 1.918 (BCF = 82.88)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.429E+006  hours   (2.262E+005 days)
    Half-Life from Model Lake : 5.923E+007  hours   (2.468E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.00437         15.1         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.677           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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