5-(Hydroxymethyl)-1,3-cyclopentadiene-1,2,3,4,5-pentaide C6H3O structure

Flashcard maker : Jaxon Wilson

Molecular FormulaC6H3O
Average mass91.090 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 20 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 172.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.38 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.614e+004
 log Kow used: 1.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.09E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.330E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.21 (KowWin est)
 Log Kaw used: -3.898 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.108
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8605
 Biowin2 (Non-Linear Model) : 0.9406
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1467 (weeks )
 Biowin4 (Primary Survey Model) : 3.8385 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6739
 Biowin6 (MITI Non-Linear Model): 0.7629
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7402
 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): 45.1 Pa (0.338 mm Hg)
 Log Koa (Koawin est ): 5.108
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.66E-008 
 Octanol/air (Koa) model: 3.15E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.4E-006 
 Mackay model : 5.33E-006 
 Octanol/air (Koa) model: 2.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 147.6880 E-12 cm3/molecule-sec
 Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.869 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
 Half-Life = 0.036 Days (at 7E11 mol/cm3)
 Half-Life = 51.570 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 3.86E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.492
 Log Koc: 0.929 

 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 = 0.230 (BCF = 1.697)
 log Kow used: 1.21 (estimated)

 Volatilization from Water:
 Henry LC: 3.09E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 186.8 hours (7.782 days)
 Half-Life from Model Lake : 2120 hours (88.32 days)

 Removal In Wastewater Treatment:
 Total removal: 2.08 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0848 0.575 1000 
 Water 42.4 360 1000 
 Soil 57.4 720 1000 
 Sediment 0.0895 3.24e+003 0 
 Persistence Time: 354 hr




 

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