ChemSpider 2D Image | 7-Octen-4-ylboronic acid | C8H17BO2

7-Octen-4-ylboronic acid

  • Molecular FormulaC8H17BO2
  • Average mass156.030 Da
  • Monoisotopic mass156.132156 Da
  • ChemSpider ID16497518

More details:

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

7-Octen-4-ylboronic acid [ACD/IUPAC Name]
7-Octen-4-ylborsäure [German] [ACD/IUPAC Name]
Acide 7-octén-4-ylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-(1-propyl-4-penten-1-yl)- [ACD/Index Name]
[42599-16-6] [RN]
42599-16-6 [RN]
E-1-Octenylboronic acid
OCT-7-EN-4-YLBORONIC ACID|(OCT-7-EN-4-YL)BORONIC ACID

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

MFCD02093734 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 255.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.3±6.0 kJ/mol
Flash Point: 108.3±25.4 °C
Index of Refraction: 1.437
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.75
ACD/KOC (pH 5.5): 586.69
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.70
ACD/KOC (pH 7.4): 586.15
Polar Surface Area: 40 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 173.0±3.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3.54E-005 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):  48.98
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63616 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]:  3.915E-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)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.6885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4139
   Biowin6 (MITI Non-Linear Model):   0.4364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4741
 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):  0.00472 Pa (3.54E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000636 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2736 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2503
      Log Koc:  3.398 

 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 = 2.152 (BCF = 142)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.868E+004  hours   (778.4 days)
    Half-Life from Model Lake : 2.039E+005  hours   (8496 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.289           5.41         1000       
   Water     20.7            360          1000       
   Soil      77.7            720          1000       
   Sediment  1.39            3.24e+003    0          
     Persistence Time: 570 hr

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