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ChemSpider 2D Image | Cyclobutylboronic acid | C4H9BO2

Cyclobutylboronic acid

  • Molecular FormulaC4H9BO2
  • Average mass99.924 Da
  • Monoisotopic mass100.069557 Da
  • ChemSpider ID14870117

More details:

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

849052-26-2 [RN]
Acide cyclobutylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-cyclobutyl- [ACD/Index Name]
Cyclobutylboronic acid [ACD/IUPAC Name]
Cyclobutylborsäure [German] [ACD/IUPAC Name]
MFCD06798108 [MDL number]
[849052-26-2] [RN]
849052-26-2?
95%
ACMC-20aebs
More...

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

646598_ALDRICH [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: 218.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.9±6.0 kJ/mol
Flash Point: 86.1±22.6 °C
Index of Refraction: 1.447
Molar Refractivity: 25.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 65.11
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 65.06
Polar Surface Area: 40 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 93.7±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000356  (Modified Grain method)
    Subcooled liquid VP: 0.000794 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):  3648
       log Kow used: 1.76 (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:
       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]:  1.283E-008 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)         :   0.7000
   Biowin2 (Non-Linear Model)     :   0.8306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4865
   Biowin6 (MITI Non-Linear Model):   0.5550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  0.106 Pa (0.000794 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6997 E-12 cm3/molecule-sec
      Half-Life =     3.962 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 0.658 (BCF = 4.55)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.561E+004  hours   (1901 days)
    Half-Life from Model Lake : 4.977E+005  hours   (2.074E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.243           95.1         1000       
   Water     26.1            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 660 hr

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