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ChemSpider 2D Image | Cyclopropylboronic acid | C3H7BO2

Cyclopropylboronic acid

  • Molecular FormulaC3H7BO2
  • Average mass85.897 Da
  • Monoisotopic mass86.053909 Da
  • ChemSpider ID2041632

More details:






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

411235-57-9 [RN]
609-890-0 [EINECS]
acide cyclopropylboronique [ACD/IUPAC Name]
Acide cyclopropylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-cyclopropyl- [ACD/Index Name]
Cyclopropaneboronic acid
Cyclopropyl Boronic Acid
Cyclopropylboronic acid [ACD/IUPAC Name]
Cyclopropylborsäure [German] [ACD/IUPAC Name]
MFCD04038750 [MDL number]
More...

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

597988_ALDRICH [DBID]
BB-2007 [DBID]
BR-25947 [DBID]
CCRIS 4693 [DBID]
PubChem Substance ID 24881728 [DBID]
TL8002978 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar H26254
      36/37/38 Alfa Aesar H26254
      H315-H319-H335 Alfa Aesar H26254
      HARMFUL Alfa Aesar H26254
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26254
      Warning Alfa Aesar H26254
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H26254

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

Density: 1.1±0.1 g/cm3
Boiling Point: 205.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.3±6.0 kJ/mol
Flash Point: 77.9±22.6 °C
Index of Refraction: 1.443
Molar Refractivity: 20.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 38.11
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 38.08
Polar Surface Area: 40 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 77.0±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0015  (Modified Grain method)
    Subcooled liquid VP: 0.00268 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):  1.042e+004
       log Kow used: 1.27 (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]:  1.627E-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)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.8568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5085
   Biowin6 (MITI Non-Linear Model):   0.5962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 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):  0.357 Pa (0.00268 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4246 E-12 cm3/molecule-sec
      Half-Life =    25.192 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.2
      Log Koc:  2.115 

 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 = 0.280 (BCF = 1.905)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.335E+004  hours   (1390 days)
    Half-Life from Model Lake : 3.639E+005  hours   (1.516E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.34            605          1000       
   Water     32.3            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 614 hr




                    

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