1,3-Cyclopentadiene-1,2,3,4-tetraide C5H2 structure

Flashcard maker : Lesly Ford

Molecular Formula C5H2
Average mass 62.072 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: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#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: 0 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) = 2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 69.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -91.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 427 (Mean VP of Antoine & Grain methods)
 MP (exp database): -85 deg C
 BP (exp database): 41 deg C
 VP (exp database): 4.35E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 470.6
 log Kow used: 2.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1906.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.36E-002 atm-m3/mole
 Group Method: 7.92E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.892E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.25 (KowWin est)
 Log Kaw used: 0.415 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.835
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7161
 Biowin2 (Non-Linear Model) : 0.8880
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0531 (weeks )
 Biowin4 (Primary Survey Model) : 3.7524 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5600
 Biowin6 (MITI Non-Linear Model): 0.7247
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4220
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5520
 BioHC Half-Life (days) : 3.5643

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.8E+004 Pa (435 mm Hg)
 Log Koa (Koawin est ): 1.835
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.17E-011 
 Octanol/air (Koa) model: 1.68E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.87E-009 
 Mackay model : 4.14E-009 
 Octanol/air (Koa) model: 1.34E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 142.5978 E-12 cm3/molecule-sec
 Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.900 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): 3E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.71
 Log Koc: 1.953 

 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 = 1.036 (BCF = 10.86)
 log Kow used: 2.25 (estimated)

 Volatilization from Water:
 Henry LC: 0.00792 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.8897 hours (53.38 min)
 Half-Life from Model Lake : 77.88 hours (3.245 days)

 Removal In Wastewater Treatment:
 Total removal: 75.85 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.10 percent
 Total to Air: 74.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.789 0.582 1000 
 Water 74.6 360 1000 
 Soil 24.2 720 1000 
 Sediment 0.358 3.24e+003 0 
 Persistence Time: 84.1 hr




 

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