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ChemSpider 2D Image | ED2100000 | C6H15B

ED2100000

  • Molecular FormulaC6H15B
  • Average mass97.994 Da
  • Monoisotopic mass98.126678 Da
  • ChemSpider ID7079

More details:



Featured data source



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

202-620-9 [EINECS]
4-04-00-04359 (Beilstein Handbook Reference) [Beilstein]
97-94-9 [RN]
Borane, triethyl- [ACD/Index Name]
ED2100000
Et3B [Formula]
MFCD00009022 [MDL number]
Triethylboran [German] [ACD/IUPAC Name]
Triethylborane [ACD/IUPAC Name]
Triéthylborane [French] [ACD/IUPAC Name]
More...

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

Z3S980Z4P3 [DBID]
179701_ALDRICH [DBID]
195030_ALDRICH [DBID]
257192_ALDRICH [DBID]
594377_ALDRICH [DBID]
BRN 1731462 [DBID]
HSDB 897 [DBID]
UNII:Z3S980Z4P3 [DBID]
UNII-Z3S980Z4P3 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 96.3±9.0 °C at 760 mmHg
Vapour Pressure: 50.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.2±3.0 kJ/mol
Flash Point: 12.0±18.7 °C
Index of Refraction: 1.363
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.48
ACD/KOC (pH 5.5): 447.78
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.48
ACD/KOC (pH 7.4): 447.78
Polar Surface Area: 0 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 18.0±3.0 dyne/cm
Molar Volume: 149.5±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -99.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  52.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -93 deg C
    BP  (exp database):  95 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  165.1
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  462.98 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]:  4.132E-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)         :   0.7009
   Biowin2 (Non-Linear Model)     :   0.8344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5701
   Biowin6 (MITI Non-Linear Model):   0.7395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6753
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.75E+003 Pa (50.6 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-008 
       Mackay model           :  3.56E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7048 E-12 cm3/molecule-sec
      Half-Life =     2.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.58E-008 (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 = 1.875 (BCF = 75)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.0413 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.024  hours
    Half-Life from Model Lake :      94.18  hours   (3.924 days)

 Removal In Wastewater Treatment:
    Total removal:              94.33  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.29  percent
    Total to Air:               89.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.1            54.6         1000       
   Water     45              360          1000       
   Soil      28.4            720          1000       
   Sediment  1.45            3.24e+003    0          
     Persistence Time: 137 hr




                    

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