ChemSpider 2D Image | 2-[(1E)-3,3-Diethoxy-1-propen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | C13H25BO4

2-[(1E)-3,3-Diethoxy-1-propen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Molecular FormulaC13H25BO4
  • Average mass256.146 Da
  • Monoisotopic mass256.184601 Da
  • ChemSpider ID9240174

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,2-Dioxaborolane, 2-[(1E)-3,3-diethoxy-1-propen-1-yl]-4,4,5,5-tetramethyl- [ACD/Index Name]
153737-25-8 [RN]
2-[(1E)-3,3-Diethoxy-1-propen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolan [German] [ACD/IUPAC Name]
2-[(1E)-3,3-Diethoxy-1-propen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ACD/IUPAC Name]
2-[(1E)-3,3-Diéthoxy-1-propén-1-yl]-4,4,5,5-tétraméthyl-1,3,2-dioxaborolane [French] [ACD/IUPAC Name]
(E)-2-(3,3-Diethoxyprop-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
(E)-3, 3-Diethoxy-1-propenylboronic acid pinacol ester
[153737-25-8] [RN]
1,3,2-DIOXABOROLANE, 2-(3,3-DIETHOXY-1-PROPENYL)-4,4,5,5-TETRAMETHYL-
2-(3,3-diethoxyprop-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 278.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 122.5±30.1 °C
Index of Refraction: 1.443
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#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: 37 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 28.5±5.0 dyne/cm
Molar Volume: 266.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0038  (Modified Grain method)
    Subcooled liquid VP: 0.00975 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):  876.1
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39485 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-006 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)         :  -0.4370
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1915  (months      )
   Biowin4 (Primary Survey Model) :   3.1518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1513
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0852
 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):  1.3 Pa (0.00975 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.33E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7512 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.3512 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.651 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  330.5
      Log Koc:  2.519 

 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 = 0.560 (BCF = 3.628)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      642.6  hours   (26.78 days)
    Half-Life from Model Lake :       7145  hours   (297.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           3.09         1000       
   Water     39.9            1.44e+003    1000       
   Soil      59.8            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 854 hr

Click to predict properties on the Chemicalize site


Advertisement