ChemSpider 2D Image | (2-Cyclopropoxyphenyl)boronic acid | C9H11BO3

(2-Cyclopropoxyphenyl)boronic acid

  • Molecular FormulaC9H11BO3
  • Average mass177.993 Da
  • Monoisotopic mass178.080124 Da
  • ChemSpider ID11672393

More details:

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

(2-Cyclopropoxyphenyl)boronic acid
[2-(Cyclopropyloxy)phenyl]boronic acid [ACD/IUPAC Name]
[2-(Cyclopropyloxy)phenyl]borsäure [German] [ACD/IUPAC Name]
225517-86-2 [RN]
Acide [2-(cyclopropyloxy)phényl]boronique [French] [ACD/IUPAC Name]
B-[2-(cyclopropyloxy)phenyl]Boronic acid
Boronic acid, B-[2-(cyclopropyloxy)phenyl]- [ACD/Index Name]
[225517-86-2] [RN]
2-Cyclopropoxyphenylboronic acid
BS-16241
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 363.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 173.9±28.4 °C
Index of Refraction: 1.563
Molar Refractivity: 46.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.81
ACD/KOC (pH 5.5): 203.70
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.09
ACD/KOC (pH 7.4): 191.23
Polar Surface Area: 50 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 144.3±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  359.5
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9343e+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]:  6.241E-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)         :   0.7947
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4626
   Biowin6 (MITI Non-Linear Model):   0.3856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4318
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1986 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2064
      Log Koc:  3.315 

 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 = 1.279 (BCF = 19.01)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.252E+007  hours   (5.215E+005 days)
    Half-Life from Model Lake : 1.365E+008  hours   (5.689E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000942        11.6         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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