1,3-Cyclopentadiene-1-carboxylic acid C6H6O2 structure – Flashcards

Flashcard maker : Donna Chou

C6H6O2 structure
Molecular Formula C6H6O2
Average mass 110.111 Da
Density 1.3±0.1 g/cm3
Boiling Point 247.8±19.0 °C at 760 mmHg
Flash Point 108.8±16.2 °C
Molar Refractivity 28.4±0.3 cm3
Polarizability 11.2±0.5 10-24cm3
Surface Tension 56.3±3.0 dyne/cm
Molar Volume 85.5±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.3±0.1 g/cm3
Boiling Point: 247.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.4±6.0 kJ/mol
Flash Point: 108.8±16.2 °C
Index of Refraction: 1.578
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.03
ACD/LogD (pH 7.4): -1.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 85.5±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) = 1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0817 (Modified Grain method)
 Subcooled liquid VP: 0.102 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): 1.244e+004
 log Kow used: 1.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9256.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.97E-007 atm-m3/mole
 Group Method: 3.70E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.515E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.56 (KowWin est)
 Log Kaw used: -4.916 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.476
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7678
 Biowin2 (Non-Linear Model) : 0.8897
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3204 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0744 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6040
 Biowin6 (MITI Non-Linear Model): 0.6907
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6823
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 13.6 Pa (0.102 mm Hg)
 Log Koa (Koawin est ): 6.476
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E-007 
 Octanol/air (Koa) model: 7.35E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.97E-006 
 Mackay model : 1.76E-005 
 Octanol/air (Koa) model: 5.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 67.6178 E-12 cm3/molecule-sec
 Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.898 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
 Half-Life = 0.033 Days (at 7E11 mol/cm3)
 Half-Life = 48.221 Min
 Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.857
 Log Koc: 0.895 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.57 (estimated)

 Volatilization from Water:
 Henry LC: 3.7E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.661E+004 hours (691.9 days)
 Half-Life from Model Lake : 1.812E+005 hours (7552 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.115 0.663 1000 
 Water 35.2 208 1000 
 Soil 64.6 416 1000 
 Sediment 0.0804 1.87e+003 0 
 Persistence Time: 262 hr




 

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