ChemSpider 2D Image | 2-(4-tert-Butylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | C16H29BO2

2-(4-tert-Butylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Molecular FormulaC16H29BO2
  • Average mass264.211 Da
  • Monoisotopic mass264.226074 Da
  • ChemSpider ID16172764

More details:

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

1,3,2-Dioxaborolane, 2-[4-(1,1-dimethylethyl)-1-cyclohexen-1-yl]-4,4,5,5-tetramethyl- [ACD/Index Name]
2-(4-tert-Butylcyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-[4-(1,1-Dimethylethyl)-1-cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
287944-06-3 [RN]
4,4,5,5-Tetramethyl-2-[4-(2-methyl-2-propanyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolan [German] [ACD/IUPAC Name]
4,4,5,5-Tetramethyl-2-[4-(2-methyl-2-propanyl)-1-cyclohexen-1-yl]-1,3,2-dioxaborolane [ACD/IUPAC Name]
4,4,5,5-Tétraméthyl-2-[4-(2-méthyl-2-propanyl)-1-cyclohexén-1-yl]-1,3,2-dioxaborolane [French] [ACD/IUPAC Name]
2-(4-(tert-Butyl)cyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(4-tert-butyl-1-cyclohexenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(4-tert-butylcyclohex-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 290.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 129.6±25.4 °C
    Index of Refraction: 1.466
    Molar Refractivity: 78.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #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: 31.2±0.5 10-24cm3
    Surface Tension: 28.7±5.0 dyne/cm
    Molar Volume: 284.1±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00178  (Modified Grain method)
    Subcooled liquid VP: 0.00561 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):  1.164
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.542 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]:  5.316E-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)         :   0.0700
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9789  (months      )
   Biowin4 (Primary Survey Model) :   3.0062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2096
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1177
 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):  0.748 Pa (0.00561 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.6266 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.328 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.44E+005
      Log Koc:  5.158 

 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 = 3.113 (BCF = 1296)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000532 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      3.449  hours
    Half-Life from Model Lake :      173.9  hours   (7.247 days)

 Removal In Wastewater Treatment:
    Total removal:              77.87  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    73.14  percent
    Total to Air:                4.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0626          1.55         1000       
   Water     5.79            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  15.8            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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