ChemSpider 2D Image | 4-butoxyphenylboronic acid | C10H15BO3

4-butoxyphenylboronic acid

  • Molecular FormulaC10H15BO3
  • Average mass194.035 Da
  • Monoisotopic mass194.111420 Da
  • ChemSpider ID3062053

More details:

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

(4-Butoxyphenyl)boronic acid [ACD/IUPAC Name]
(4-Butoxyphenyl)borsäure [German] [ACD/IUPAC Name]
105365-51-3 [RN]
4-butoxyphenylboronic acid
Acide (4-butoxyphényl)boronique [French] [ACD/IUPAC Name]
B-(4-Butoxyphenyl)boronic acid
Boronic acid, B-(4-butoxyphenyl)- [ACD/Index Name]
(4-n-butoxyphenyl)boronic acid
??4-n-Butoxyphenylboronic acid
[105365-51-3] [RN]
More...

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

MFCD03427054 [DBID]
542504_ALDRICH [DBID]
CCRIS 4693 [DBID]
PubChem Substance ID 24885458 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 342.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 160.8±28.4 °C
Index of Refraction: 1.511
Molar Refractivity: 53.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.74
ACD/KOC (pH 5.5): 450.03
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.11
ACD/KOC (pH 7.4): 429.57
Polar Surface Area: 50 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 178.9±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-008  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  79.1
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38183 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]:  1.491E-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)         :   0.8955
   Biowin2 (Non-Linear Model)     :   0.9872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5116
   Biowin6 (MITI Non-Linear Model):   0.5088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3130
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.43E-005 Pa (5.57E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1288 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3650
      Log Koc:  3.562 

 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 = 1.800 (BCF = 63.15)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.469E+006  hours   (2.279E+005 days)
    Half-Life from Model Lake : 5.966E+007  hours   (2.486E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00688         7.52         1000       
   Water     16.5            360          1000       
   Soil      83              720          1000       
   Sediment  0.445           3.24e+003    0          
     Persistence Time: 775 hr

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