ChemSpider 2D Image | Tri-sec-butyl borate | C12H27BO3

Tri-sec-butyl borate

  • Molecular FormulaC12H27BO3
  • Average mass230.152 Da
  • Monoisotopic mass230.205322 Da
  • ChemSpider ID28834

More details:

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

244-862-8 [EINECS]
Borate de tri-sec-butyle [French] [ACD/IUPAC Name]
Boric acid (H3BO3), tris(1-methylpropyl) ester [ACD/Index Name]
Tri-sec-butyl borate [ACD/IUPAC Name]
Tri-sec-butylborat [German] [ACD/IUPAC Name]
22238-17-1 [RN]
Boric acid (H3BO3), tris(1-methylpropyl) ester (9CI)
Boric acid, tri-sec-butyl ester
sec-Butyl Borate (6CI,7CI)
TRIS(SEC-BUTYL) BORATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-61245 [DBID]
BRN 1722483 [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: 193.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 43.7±23.9 °C
Index of Refraction: 1.407
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1612.46
ACD/KOC (pH 5.5): 6878.90
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1612.46
ACD/KOC (pH 7.4): 6878.90
Polar Surface Area: 28 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 268.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  329.5
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20454 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]:  1.121E-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)         :   0.6380
   Biowin2 (Non-Linear Model)     :   0.4355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0261
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0609
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1176 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.227E+004
      Log Koc:  4.626 

 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 = 1.071 (BCF = 11.79)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       9.47  hours
    Half-Life from Model Lake :      230.5  hours   (9.605 days)

 Removal In Wastewater Treatment:
    Total removal:               7.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                5.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.64            5.34         1000       
   Water     24.4            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 619 hr

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