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ChemSpider 2D Image | Boron trifluoride etherate | C4H10BF3O

Boron trifluoride etherate

  • Molecular FormulaC4H10BF3O
  • Average mass141.928 Da
  • Monoisotopic mass142.077682 Da
  • ChemSpider ID17983029

More details:






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

(Diethyl ether)(trifluoro)boron
(Ethoxyethan)(trifluor)bor [German] [ACD/IUPAC Name]
(Éthoxyéthane)(trifluoro)bore [French] [ACD/IUPAC Name]
(Ethoxyethane)(trifluoro)boron [ACD/IUPAC Name]
109-63-7 [RN]
203-689-8 [EINECS]
Boron trifluoride diethyl etherate
Boron trifluoride etherate
Boron trifluoride ethyl etherate
Boron, trifluoro(1,1'-oxybis[ethane])- [ACD/Index Name]
More...

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

3909607 [DBID]
422VHH19IT [DBID]
175501_ALDRICH [DBID]
216607_SIAL [DBID]
UNII:422VHH19IT [DBID]
UNII-422VHH19IT [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #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: 0 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  1.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  21.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -141.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  871  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  4333
           log Kow used: 1.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1624.5 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]:  3.276E-002 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)         :   0.6800
       Biowin2 (Non-Linear Model)     :   0.7297
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8855  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4417
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7289
     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):  1.16E+005 Pa (871 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.58E-011 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.33E-010 
           Mackay model           :  2.07E-009 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.2026 E-12 cm3/molecule-sec
          Half-Life =     4.856 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    58.274 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.5E-009 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  576.4
          Log Koc:  2.761 
    
     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 = 0.452 (BCF = 2.833)
           log Kow used: 1.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.0328 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River:      1.237  hours
        Half-Life from Model Lake :      113.4  hours   (4.725 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.58  percent
        Total biodegradation:        0.02  percent
        Total sludge adsorption:     0.42  percent
        Total to Air:               93.14  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       44.5            117          1000       
       Water     53.6            360          1000       
       Soil      1.73            720          1000       
       Sediment  0.127           3.24e+003    0          
         Persistence Time: 115 hr
    
    
    
    
                        

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