tert-Butyl radical C4H9 structure – Flashcards

Flashcard maker : Maisie Clarke

C4H9 structure
Unlock all answers Please join to get access
Molecular Formula C4H9
Average mass 57.114 Da
Density
Boiling Point
Flash Point
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

No predicted properties have been calculated for this compound.

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#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:
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) = 2.23
 Log Kow (Exper. database match) = 2.76
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 3.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -132.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.59E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -138.3 deg C
 BP (exp database): -11.7 deg C
 VP (exp database): 2.61E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 175.1
 log Kow used: 2.76 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 48.8 mg/L (25 deg C)
 Exper. Ref: MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 104.7 mg/L
 Wat Sol (Exper. database match) = 48.80
 Exper. Ref: MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.69E-001 atm-m3/mole
 Group Method: 1.02E+000 atm-m3/mole
 Exper Database: 1.19E+00 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.319E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.76 (exp database)
 Log Kaw used: 1.687 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.073
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7199
 Biowin2 (Non-Linear Model) : 0.8987
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0707 (weeks )
 Biowin4 (Primary Survey Model) : 3.7639 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4898
 Biowin6 (MITI Non-Linear Model): 0.6913
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4315
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4901
 BioHC Half-Life (days) : 3.0910

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.48E+005 Pa (2.61E+003 mm Hg)
 Log Koa (Koawin est ): 1.073
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.62E-012 
 Octanol/air (Koa) model: 2.9E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.11E-010 
 Mackay model : 6.9E-010 
 Octanol/air (Koa) model: 2.32E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.4418 E-12 cm3/molecule-sec
 Half-Life = 4.380 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 52.564 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.01E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 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 = 1.425 (BCF = 26.62)
 log Kow used: 2.76 (expkow database)

 Volatilization from Water:
 Henry LC: 1.19 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.7783 hours (46.70 min)
 Half-Life from Model Lake : 72.42 hours (3.017 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.78 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.58 percent
 Total to Air: 98.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44.3 110 1000 
 Water 54.2 360 1000 
 Soil 0.951 720 1000 
 Sediment 0.586 3.24e+003 0 
 Persistence Time: 113 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New