2-Chloro-1,3-cyclopentadiene C5H5Cl structure

Flashcard maker : Lily Taylor

C5H5Cl structure
Molecular Formula C5H5Cl
Average mass 100.546 Da
Density 1.1±0.1 g/cm3
Boiling Point 124.5±9.0 °C at 760 mmHg
Flash Point 25.0±14.1 °C
Molar Refractivity 27.6±0.4 cm3
Polarizability 10.9±0.5 10-24cm3
Surface Tension 30.1±5.0 dyne/cm
Molar Volume 90.1±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: 124.5±9.0 °C at 760 mmHg
Vapour Pressure: 15.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 25.0±14.1 °C
Index of Refraction: 1.524
Molar Refractivity: 27.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.08
ACD/KOC (pH 5.5): 297.93
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.08
ACD/KOC (pH 7.4): 297.93
Polar Surface Area: 0 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 30.1±5.0 dyne/cm
Molar Volume: 90.1±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) = 2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 103.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 36.9 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 525.6
 log Kow used: 2.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 751.03 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 : 4.57E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.288E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.75 (KowWin est)
 Log Kaw used: 0.271 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.479
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5883
 Biowin2 (Non-Linear Model) : 0.4324
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8038 (weeks )
 Biowin4 (Primary Survey Model) : 3.6021 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4524
 Biowin6 (MITI Non-Linear Model): 0.3331
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4808
 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): 4.67E+003 Pa (35 mm Hg)
 Log Koa (Koawin est ): 2.479
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.43E-010 
 Octanol/air (Koa) model: 7.4E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.32E-008 
 Mackay model : 5.14E-008 
 Octanol/air (Koa) model: 5.92E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.4978 E-12 cm3/molecule-sec
 Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.169 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 4.893817 E-17 cm3/molecule-sec
 Half-Life = 0.234 Days (at 7E11 mol/cm3)
 Half-Life = 5.620 Hrs
 Fraction sorbed to airborne particulates (phi): 3.73E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 145.3
 Log Koc: 2.162 

 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 = 1.415 (BCF = 26)
 log Kow used: 2.75 (estimated)

 Volatilization from Water:
 Henry LC: 0.0457 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.036 hours
 Half-Life from Model Lake : 95.38 hours (3.974 days)

 Removal In Wastewater Treatment:
 Total removal: 94.70 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.67 percent
 Total to Air: 93.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.37 2.98 1000 
 Water 80.7 360 1000 
 Soil 14.1 720 1000 
 Sediment 0.857 3.24e+003 0 
 Persistence Time: 76.4 hr


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