ChemSpider 2D Image | Tris(2-ethylhexyl) borate | C24H51BO3

Tris(2-ethylhexyl) borate

  • Molecular FormulaC24H51BO3
  • Average mass398.471 Da
  • Monoisotopic mass398.393127 Da
  • ChemSpider ID16260

More details:

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

219-581-9 [EINECS]
2467-13-2 [RN]
Borate de tris(2-éthylhexyle) [French] [ACD/IUPAC Name]
Boric acid (H3BO3), tris(2-ethylhexyl) ester [ACD/Index Name]
Tris(2-ethylhexyl) borate [ACD/IUPAC Name]
Tris(2-ethylhexyl)borat [German] [ACD/IUPAC Name]
1-Hexanol, 2-ethyl-, borate
2-Ethylhexyl borate, tri-
4-01-00-01788 [Beilstein]
Boric acid (H3BO3), tris(2-ethylhexyl) ester
More...

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

BRN 1712331 [DBID]
NSC 97597 [DBID]
NSC97597 [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: 361.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 121.8±24.5 °C
Index of Refraction: 1.435
Molar Refractivity: 121.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 12.06
ACD/LogD (pH 5.5): 10.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 28 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 466.9±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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-005 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):  0.0003148
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012733 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]:  6.546E-003 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)         :   0.8831
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2136  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0800  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1183
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7022
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2161 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.531E+007
      Log Koc:  7.877 

 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 = 1.675 (BCF = 47.27)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00655 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      2.216  hours
    Half-Life from Model Lake :      191.6  hours   (7.981 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           3.76         1000       
   Water     3.77            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


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