ChemSpider 2D Image | Trimethyl borate | C3H9BO3

Trimethyl borate

  • Molecular FormulaC3H9BO3
  • Average mass103.913 Da
  • Monoisotopic mass104.064476 Da
  • ChemSpider ID8157

More details:



Featured data source



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

Borate de triméthyle [French] [ACD/IUPAC Name]
Boric acid (H3BO3), trimethyl ester [ACD/Index Name]
Trimethyl borate [ACD/IUPAC Name] [Wiki]
Trimethylborat [German] [ACD/IUPAC Name]
(MeO)3B
121-43-7 [RN]
204-468-9 [EINECS]
31649-91-9 [RN]
3349-42-6 [RN]
More...

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

427616_ALDRICH [DBID]
443999_ALDRICH [DBID]
447218_ALDRICH [DBID]
452920_ALDRICH [DBID]
452939_ALDRICH [DBID]
AI3-60245 [DBID]
BRN 1697939 [DBID]
HSDB 5589 [DBID]
NSC 777 [DBID]
NSC777 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 67.5±0.0 °C at 760 mmHg
Vapour Pressure: 157.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±3.0 kJ/mol
Flash Point: -8.3±0.0 °C
Index of Refraction: 1.335
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 98.60
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 98.60
Polar Surface Area: 28 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 18.6±3.0 dyne/cm
Molar Volume: 119.1±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  73.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  151  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -34 deg C
    BP  (exp database):  68.5 deg C
    VP  (exp database):  1.36E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.90 (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]:  2.065E-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)         :   0.6981
   Biowin2 (Non-Linear Model)     :   0.8225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4042
   Biowin6 (MITI Non-Linear Model):   0.3975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  1.81E+004 Pa (136 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-009 
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4888 E-12 cm3/molecule-sec
      Half-Life =     4.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.61E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 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: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      29.95  hours   (1.248 days)
    Half-Life from Model Lake :      412.2  hours   (17.17 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.6             103          1000       
   Water     46.2            360          1000       
   Soil      46.1            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 326 hr




                    

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