ChemSpider 2D Image | Triethyl borate | C6H15BO3

Triethyl borate

  • Molecular FormulaC6H15BO3
  • Average mass145.992 Da
  • Monoisotopic mass146.111420 Da
  • ChemSpider ID8659

More details:






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

Borate de triéthyle [French] [ACD/IUPAC Name]
Boric acid (H3BO3), triethyl ester [ACD/Index Name]
Triethyl borate [ACD/IUPAC Name] [Wiki]
Triethylborat [German] [ACD/IUPAC Name]
150-46-9 [RN]
205-760-9 [EINECS]
32692-78-7 [RN]
4-01-00-01365 [Beilstein]
51845-86-4 [RN]
More...

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

AI3-03913 [DBID]
BRN 1699052 [DBID]
NSC 2055 [DBID]
NSC2055 [DBID]
T59307_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 120.0±0.0 °C at 760 mmHg
Vapour Pressure: 18.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.374
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.46
ACD/KOC (pH 5.5): 474.43
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.46
ACD/KOC (pH 7.4): 474.43
Polar Surface Area: 28 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 168.6±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -84.8 deg C
    BP  (exp database):  120 deg C
    VP  (exp database):  1.64E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.824e+005
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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]:  1.980E-005 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)         :   0.6780
   Biowin2 (Non-Linear Model)     :   0.7182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4273
   Biowin6 (MITI Non-Linear Model):   0.4153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6753
 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):  2.19E+003 Pa (16.4 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5202 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      36.96  hours   (1.54 days)
    Half-Life from Model Lake :      504.5  hours   (21.02 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            13.9         1000       
   Water     48.3            360          1000       
   Soil      49.3            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 306 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form