Tripropylborane C9H21B structure

Flashcard maker : Lily Taylor

C9H21B structure
Molecular Formula C9H21B
Average mass 140.074 Da
Density 0.7┬▒0.1 g/cm3
Boiling Point 159.0┬▒0.0 °C at 760 mmHg
Flash Point 56.8┬▒18.7 °C
Molar Refractivity 47.2┬▒0.3 cm3
Polarizability 18.7┬▒0.5 10-24cm3
Surface Tension 21.2┬▒3.0 dyne/cm
Molar Volume 199.0┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -56 ┬░C Jean-Claude Bradley Open Melting Point Dataset 18653

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

Density: 0.7┬▒0.1 g/cm3
Boiling Point: 159.0┬▒0.0 °C at 760 mmHg
Vapour Pressure: 3.3┬▒0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.9┬▒3.0 kJ/mol
Flash Point: 56.8┬▒18.7 °C
Index of Refraction: 1.390
Molar Refractivity: 47.2┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.83
ACD/KOC (pH 5.5): 2213.79
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.83
ACD/KOC (pH 7.4): 2213.79
Polar Surface Area: 0 Å2
Polarizability: 18.7┬▒0.5 10-24cm3
Surface Tension: 21.2┬▒3.0 dyne/cm
Molar Volume: 199.0┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 141.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.44 (Mean VP of Antoine & Grain methods)
 MP (exp database): -56 deg C
 BP (exp database): 159 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.434
 log Kow used: 4.82 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16.206 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]: 9.855E-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) : 0.6809
 Biowin2 (Non-Linear Model) : 0.7349
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8896 (weeks )
 Biowin4 (Primary Survey Model) : 3.6456 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5931
 Biowin6 (MITI Non-Linear Model): 0.7534
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7533
 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): 420 Pa (3.15 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.14E-009 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.58E-007 
 Mackay model : 5.71E-007 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.1180 E-12 cm3/molecule-sec
 Half-Life = 1.173 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.077 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.15E-007 (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 = 3.009 (BCF = 1022)
 log Kow used: 4.82 (estimated)

 Volatilization from Water:
 Henry LC: 0.0985 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 1.215 hours
 Half-Life from Model Lake : 112.5 hours (4.687 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.28 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 44.99 percent
 Total to Air: 53.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.22 28.2 1000 
 Water 18 360 1000 
 Soil 62.8 720 1000 
 Sediment 14 3.24e+003 0 
 Persistence Time: 336 hr




 

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