2-ethyl-1-chlorobutane C6H13Cl structure

C6H13Cl structure
Molecular Formula C6H13Cl
Average mass 120.620 Da
Density 0.9±0.1 g/cm3
Boiling Point 125.0±8.0 °C at 760 mmHg
Flash Point 25.0±16.5 °C
Molar Refractivity 34.7±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 23.5±3.0 dyne/cm
Molar Volume 139.3±3.0 cm3
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      815 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4737411; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 125.0±8.0 °C at 760 mmHg
Vapour Pressure: 15.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 25.0±16.5 °C
Index of Refraction: 1.412
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.73
ACD/KOC (pH 5.5): 1424.71
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.73
ACD/KOC (pH 7.4): 1424.71
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 139.3±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) = 3.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 121.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -71.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 12 (Mean VP of Antoine & Grain methods)
BP (exp database): 126 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 108.9
log Kow used: 3.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 182.53 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.38E-002 atm-m3/mole
Group Method: 4.35E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.749E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (KowWin est)
Log Kaw used: 0.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.330
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5787
Biowin2 (Non-Linear Model) : 0.3643
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7594 (weeks )
Biowin4 (Primary Survey Model) : 3.5731 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4528
Biowin6 (MITI Non-Linear Model): 0.4090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5744
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): 1.48E+003 Pa (11.1 mm Hg)
Log Koa (Koawin est ): 3.330
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-009 
Octanol/air (Koa) model: 5.25E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-008 
Mackay model : 1.62E-007 
Octanol/air (Koa) model: 4.2E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.1254 E-12 cm3/molecule-sec
Half-Life = 2.593 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 31.113 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.18E-007 (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]:
Total Kb for pH > 8 at 25 deg C : 6.944E-015 L/mol-sec
Kb Half-Life at pH 8: 3.163E+012 years 
Kb Half-Life at pH 7: 3.163E+013 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.971 (BCF = 93.49)
log Kow used: 3.47 (estimated)
Volatilization from Water:
Henry LC: 0.0338 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.14 hours
Half-Life from Model Lake : 104.5 hours (4.355 days)
Removal In Wastewater Treatment:
Total removal: 93.26 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 6.91 percent
Total to Air: 86.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 22.6 62.2 1000 
Water 38.6 360 1000 
Soil 37.2 720 1000 
Sediment 1.61 3.24e+003 0 
Persistence Time: 160 hr

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