tert-butoxide C4H9O structure – Flashcards

Flashcard maker : Kolby Cobb
Molecular Formula C4H9O
Average mass 73.114 Da
Density
Boiling Point 84.6±8.0 °C at 760 mmHg
Flash Point 11.7±0.0 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point: 84.6±8.0 °C at 760 mmHg
Vapour Pressure: 46.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±6.0 kJ/mol
Flash Point: 11.7±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 58.95
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 58.95
Polar Surface Area: 23 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) = 0.73
 Log Kow (Exper. database match) = 0.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 70.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -73.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 46.9 (Modified Grain method)
 MP (exp database): 25.4 deg C
 BP (exp database): 82.4 deg C
 VP (exp database): 4.07E+01 mm Hg at 25 deg C
 Subcooled liquid VP: 41.1 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.175e+005
 log Kow used: 0.35 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.511e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.99E-006 atm-m3/mole
 Group Method: 1.04E-005 atm-m3/mole
 Exper Database: 9.05E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.103E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.35 (exp database)
 Log Kaw used: -3.432 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.782
 Log Koa (experimental database): 3.500

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5283
 Biowin2 (Non-Linear Model) : 0.5580
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8232 (weeks )
 Biowin4 (Primary Survey Model) : 3.5874 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5605
 Biowin6 (MITI Non-Linear Model): 0.6991
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2631
 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): 5.48E+003 Pa (41.1 mm Hg)
 Log Koa (Exp database): 3.500
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.47E-010 
 Octanol/air (Koa) model: 7.76E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.98E-008 
 Mackay model : 4.38E-008 
 Octanol/air (Koa) model: 6.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6904 E-12 cm3/molecule-sec
 Half-Life = 6.327 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 75.930 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.18E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.471
 Log Koc: 0.168 

 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: 0.35 (expkow database)

 Volatilization from Water:
 Henry LC: 9.05E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 56.58 hours (2.357 days)
 Half-Life from Model Lake : 689.4 hours (28.72 days)

 Removal In Wastewater Treatment:
 Total removal: 2.35 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.94 229 1000 
 Water 44.5 360 1000 
 Soil 47.5 720 1000 
 Sediment 0.083 3.24e+003 0 
 Persistence Time: 358 hr
Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New