2-Chloro-2,3,3-trimethylbutane C7H15Cl structure – Flashcards

Flashcard maker : Christine Brunetti

Molecular Formula C7H15Cl
Average mass 134.647 Da
Density 0.9±0.1 g/cm3
Boiling Point 123.7±8.0 °C at 760 mmHg
Flash Point 24.3±16.5 °C
Molar Refractivity 39.3±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 22.6±3.0 dyne/cm
Molar Volume 155.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      136 °C Jean-Claude Bradley Open Melting Point Dataset 23565

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

Density: 0.9±0.1 g/cm3
Boiling Point: 123.7±8.0 °C at 760 mmHg
Vapour Pressure: 15.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 24.3±16.5 °C
Index of Refraction: 1.419
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.21
ACD/KOC (pH 5.5): 1578.29
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.21
ACD/KOC (pH 7.4): 1578.29
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 155.6±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) = 3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 86.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -66.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.96 (Modified Grain method)
 MP (exp database): 136 deg C
 Subcooled liquid VP: 64.9 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 49.03
 log Kow used: 3.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 213.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.792E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.81 (KowWin est)
 Log Kaw used: 0.264 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.546
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2042
 Biowin2 (Non-Linear Model) : 0.0147
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3042 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2460 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4499
 Biowin6 (MITI Non-Linear Model): 0.2487
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2449
 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): 8.65E+003 Pa (64.9 mm Hg)
 Log Koa (Koawin est ): 3.546
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.47E-010 
 Octanol/air (Koa) model: 8.63E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.25E-008 
 Mackay model : 2.77E-008 
 Octanol/air (Koa) model: 6.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7738 E-12 cm3/molecule-sec
 Half-Life = 13.822 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.01E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 224.7
 Log Koc: 2.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.472E-016 L/mol-sec
 Kb Half-Life at pH 8: 6.326E+013 years 
 Kb Half-Life at pH 7: 6.326E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.234 (BCF = 171.6)
 log Kow used: 3.81 (estimated)

 Volatilization from Water:
 Henry LC: 0.0449 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.199 hours
 Half-Life from Model Lake : 110.4 hours (4.599 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.10 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 12.97 percent
 Total to Air: 82.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 26 332 1000 
 Water 30 900 1000 
 Soil 39.5 1.8e+003 1000 
 Sediment 4.53 8.1e+003 0 
 Persistence Time: 261 hr


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