Abieta-7,13-dien-18-oyl chloride C20H29ClO structure – Flashcards

Flashcard maker : William Hopper

Molecular Formula C20H29ClO
Average mass 320.897 Da
Density 1.1±0.1 g/cm3
Boiling Point 406.3±44.0 °C at 760 mmHg
Flash Point 252.5±18.1 °C
Molar Refractivity 92.8±0.4 cm3
Polarizability 36.8±0.5 10-24cm3
Surface Tension 38.0±5.0 dyne/cm
Molar Volume 298.5±5.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 252.5±18.1 °C
Index of Refraction: 1.534
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 6.98
ACD/BCF (pH 5.5): 119228.94
ACD/KOC (pH 5.5): 149710.39
ACD/LogD (pH 7.4): 6.98
ACD/BCF (pH 7.4): 119228.94
ACD/KOC (pH 7.4): 149710.39
Polar Surface Area: 17 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 298.5±5.0 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) = 5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 364.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 127.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.24E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000131 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): 0.08434
 log Kow used: 5.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.11384 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.21E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.208E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.90 (KowWin est)
 Log Kaw used: -0.474 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.374
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2269
 Biowin2 (Non-Linear Model) : 0.0067
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0658 (months )
 Biowin4 (Primary Survey Model) : 3.0779 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0007
 Biowin6 (MITI Non-Linear Model): 0.0086
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1047
 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): 0.0175 Pa (0.000131 mm Hg)
 Log Koa (Koawin est ): 6.374
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000172 
 Octanol/air (Koa) model: 5.81E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00617 
 Mackay model : 0.0136 
 Octanol/air (Koa) model: 4.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 288.3711 E-12 cm3/molecule-sec
 Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.706 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec
 Half-Life = 0.001 Days (at 7E11 mol/cm3)
 Half-Life = 1.650 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.823E+004
 Log Koc: 4.893 

 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 = 3.844 (BCF = 6989)
 log Kow used: 5.90 (estimated)

 Volatilization from Water:
 Henry LC: 0.00821 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.956 hours
 Half-Life from Model Lake : 171.5 hours (7.148 days)

 Removal In Wastewater Treatment:
 Total removal: 92.96 percent
 Total biodegradation: 0.67 percent
 Total sludge adsorption: 85.81 percent
 Total to Air: 6.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000645 0.0267 1000 
 Water 2.8 1.44e+003 1000 
 Soil 49.4 2.88e+003 1000 
 Sediment 47.8 1.3e+004 0 
 Persistence Time: 2.75e+003 hr


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