ChemSpider 2D Image | 2-[(1R,2E)-1-Cyclohexyl-2-buten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | C16H29BO2

2-[(1R,2E)-1-Cyclohexyl-2-buten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Molecular FormulaC16H29BO2
  • Average mass264.211 Da
  • Monoisotopic mass264.226074 Da
  • ChemSpider ID9359715

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3,2-Dioxaborolane, 2-[(1R,2E)-1-cyclohexyl-2-buten-1-yl]-4,4,5,5-tetramethyl- [ACD/Index Name]
2-[(1R,2E)-1-Cyclohexyl-2-buten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolan [German] [ACD/IUPAC Name]
2-[(1R,2E)-1-Cyclohexyl-2-buten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ACD/IUPAC Name]
2-[(1R,2E)-1-Cyclohexyl-2-butén-1-yl]-4,4,5,5-tétraméthyl-1,3,2-dioxaborolane [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 311.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 142.2±22.1 °C
Index of Refraction: 1.467
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 18 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 29.5±5.0 dyne/cm
Molar Volume: 284.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00342 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):  1.207
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.45 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]:  3.456E-004 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)         :   0.2539
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.1597  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1362
   Biowin6 (MITI Non-Linear Model):   0.0393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1038
 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):  0.456 Pa (0.00342 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000526 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6946 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  80.2946 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.766 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.599 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.192E+005
      Log Koc:  5.341 

 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 = 3.098 (BCF = 1254)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      4.412  hours
    Half-Life from Model Lake :      184.4  hours   (7.685 days)

 Removal In Wastewater Treatment:
    Total removal:              76.69  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    73.09  percent
    Total to Air:                2.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0515          1.32         1000       
   Water     6.17            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  16.2            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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