1-Chloro-4-methoxybutane C5H11ClO structure

C5H11ClO structure
Molecular Formula C5H11ClO
Average mass 122.593 Da
Density 1.0±0.1 g/cm3
Boiling Point 138.3±23.0 °C at 760 mmHg
Flash Point 47.8±17.9 °C
Molar Refractivity 31.8±0.3 cm3
Polarizability 12.6±0.5 10-24cm3
Surface Tension 25.4±3.0 dyne/cm
Molar Volume 128.8±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      819 (estimated with error: 89) NIST Spectra mainlib_153869, replib_46403
    • Retention Index (Normal Alkane):

      840.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 17913187; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop’ev, B.V.; Kuz’menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      847.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 17913187; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop’ev, B.V.; Kuz’menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 138.3±23.0 °C at 760 mmHg
Vapour Pressure: 8.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 47.8±17.9 °C
Index of Refraction: 1.408
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.35
ACD/KOC (pH 5.5): 172.36
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.35
ACD/KOC (pH 7.4): 172.36
Polar Surface Area: 9 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 128.8±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) = 1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 136.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.52 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2882
 log Kow used: 1.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7173.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.11E-004 atm-m3/mole
 Group Method: 2.87E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.209E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.79 (KowWin est)
 Log Kaw used: -1.537 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.327
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2304
 Biowin2 (Non-Linear Model) : 0.0177
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7464 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5605 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5481
 Biowin6 (MITI Non-Linear Model): 0.4944
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5886
 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): 924 Pa (6.93 mm Hg)
 Log Koa (Koawin est ): 3.327
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.25E-009 
 Octanol/air (Koa) model: 5.21E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.17E-007 
 Mackay model : 2.6E-007 
 Octanol/air (Koa) model: 4.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.7084 E-12 cm3/molecule-sec
 Half-Life = 0.842 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.100 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.89E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.95
 Log Koc: 1.175 

 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 = 0.682 (BCF = 4.804)
 log Kow used: 1.79 (estimated)

 Volatilization from Water:
 Henry LC: 2.87E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 23.72 hours
 Half-Life from Model Lake : 351.6 hours (14.65 days)

 Removal In Wastewater Treatment:
 Total removal: 3.61 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 percent
 Total to Air: 1.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.65 20.2 1000 
 Water 35.1 900 1000 
 Soil 63.2 1.8e+003 1000 
 Sediment 0.109 8.1e+003 0 
 Persistence Time: 627 hr




 

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