2,4,4,5,5-Pentamethyl-1,3,2-dioxaborolane C7H15BO2 structure

C7H15BO2 structure
Molecular Formula C7H15BO2
Average mass 142.004 Da
Density 0.9±0.1 g/cm3
Boiling Point 128.2±9.0 °C at 760 mmHg
Flash Point 31.3±18.7 °C
Molar Refractivity 39.4±0.4 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 21.7±5.0 dyne/cm
Molar Volume 161.3±5.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-40253]
      Solid Forxine http://www.forxine.com/product/47.html
    • Safety:

      20/21/22 Novochemy
      [NC-40253]
      20/21/36/37/39 Novochemy
      [NC-40253]
      GHS07; GHS09 Novochemy
      [NC-40253]
      H332; H403 Novochemy
      [NC-40253]
      P332+P313; P305+P351+P338 Novochemy
      [NC-40253]
      Warning Novochemy
      [NC-40253]
      Xn Novochemy
      [NC-40253]

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 128.2±9.0 °C at 760 mmHg
Vapour Pressure: 13.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 31.3±18.7 °C
Index of Refraction: 1.403
Molar Refractivity: 39.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#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: 15.6±0.5 10-24cm3
Surface Tension: 21.7±5.0 dyne/cm
Molar Volume: 161.3±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) = 0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 129.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 12.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.178e+004
 log Kow used: 0.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.5476e+005 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]: 2.014E-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) : 0.3121
 Biowin2 (Non-Linear Model) : 0.0791
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4611 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3360 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4270
 Biowin6 (MITI Non-Linear Model): 0.3365
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2302
 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): 1.57E+003 Pa (11.8 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.91E-009 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.89E-008 
 Mackay model : 1.53E-007 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.1080 E-12 cm3/molecule-sec
 Half-Life = 5.074 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 60.888 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.11E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 865
 Log Koc: 2.937 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.99 (estimated)

 Volatilization from Water:
 Henry LC: 0.000201 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 4.679 hours
 Half-Life from Model Lake : 151 hours (6.29 days)

 Removal In Wastewater Treatment:
 Total removal: 10.61 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.66 percent
 Total to Air: 8.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 15.5 122 1000 
 Water 48.6 900 1000 
 Soil 35.8 1.8e+003 1000 
 Sediment 0.102 8.1e+003 0 
 Persistence Time: 292 hr




 

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