(4Z)-5-Chloro-3,4-dimethyl-2,4-heptadiene C9H15Cl structure – Flashcards

Flashcard maker : Owen Clarke

Molecular Formula C9H15Cl
Average mass 158.668 Da
Density 0.9±0.1 g/cm3
Boiling Point 202.3±9.0 °C at 760 mmHg
Flash Point 71.6±14.1 °C
Molar Refractivity 48.2±0.3 cm3
Polarizability 19.1±0.5 10-24cm3
Surface Tension 25.0±3.0 dyne/cm
Molar Volume 175.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1039 (estimated with error: 72) NIST Spectra mainlib_112499

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

Density: 0.9±0.1 g/cm3
Boiling Point: 202.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 71.6±14.1 °C
Index of Refraction: 1.463
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 857.70
ACD/KOC (pH 5.5): 4378.05
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 857.70
ACD/KOC (pH 7.4): 4378.05
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 175.1±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) = 4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 170.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): -58.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.227
 log Kow used: 4.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 38.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.878E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.94 (KowWin est)
 Log Kaw used: 1.264 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.676
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5606
 Biowin2 (Non-Linear Model) : 0.2503
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6753 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5182 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2984
 Biowin6 (MITI Non-Linear Model): 0.1035
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4556
 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): 244 Pa (1.83 mm Hg)
 Log Koa (Koawin est ): 3.676
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.23E-008 
 Octanol/air (Koa) model: 1.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.44E-007 
 Mackay model : 9.84E-007 
 Octanol/air (Koa) model: 9.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 61.3593 E-12 cm3/molecule-sec
 Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.092 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 206.763779 E-17 cm3/molecule-sec
 Half-Life = 0.006 Days (at 7E11 mol/cm3)
 Half-Life = 7.981 Min
 Fraction sorbed to airborne particulates (phi): 7.14E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1216
 Log Koc: 3.085 

 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 = 3.101 (BCF = 1261)
 log Kow used: 4.94 (estimated)

 Volatilization from Water:
 Henry LC: 0.449 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.287 hours
 Half-Life from Model Lake : 119.7 hours (4.986 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.61 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 46.93 percent
 Total to Air: 52.53 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0407 0.129 1000 
 Water 21.1 900 1000 
 Soil 36.5 1.8e+003 1000 
 Sediment 42.4 8.1e+003 0 
 Persistence Time: 364 hr


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