trans-Tephrostachin C22H22O5 structure

Flashcard maker : Lily Taylor

C22H22O5 structure
Molecular Formula C22H22O5
Average mass 366.407 Da
Density 1.2±0.1 g/cm3
Boiling Point 575.6±50.0 °C at 760 mmHg
Flash Point 202.3±23.6 °C
Molar Refractivity 104.2±0.3 cm3
Polarizability 41.3±0.5 10-24cm3
Surface Tension 49.5±3.0 dyne/cm
Molar Volume 298.8±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 202.3±23.6 °C
Index of Refraction: 1.615
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.38
ACD/KOC (pH 5.5): 1639.02
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.38
ACD/KOC (pH 7.4): 1639.02
Polar Surface Area: 65 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 298.8±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) = 4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 491.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 208.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.84E-012 (Modified Grain method)
 Subcooled liquid VP: 3.41E-010 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): 2.837
 log Kow used: 4.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.8134 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones
 Vinyl/Allyl Ethers
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.55E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.526E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.39 (KowWin est)
 Log Kaw used: -12.572 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.962
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9198
 Biowin2 (Non-Linear Model) : 0.9848
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0025 (months )
 Biowin4 (Primary Survey Model) : 3.3797 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4626
 Biowin6 (MITI Non-Linear Model): 0.1226
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2492
 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): 4.55E-008 Pa (3.41E-010 mm Hg)
 Log Koa (Koawin est ): 16.962
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 66 
 Octanol/air (Koa) model: 2.25E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 289.6478 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 297.2478 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 26.588 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 25.908 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 142.878 Min (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 130.971 Min (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2484
 Log Koc: 3.395 

 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 = 1.841 (BCF = 69.32)
 log Kow used: 4.39 (estimated)

 Volatilization from Water:
 Henry LC: 6.55E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.711E+011 hours (7.129E+009 days)
 Half-Life from Model Lake : 1.867E+012 hours (7.777E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 50.14 percent
 Total biodegradation: 0.48 percent
 Total sludge adsorption: 49.66 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 0.000105 0.646 1000 
 Water 7.93 1.44e+003 1000 
 Soil 86 2.88e+003 1000 
 Sediment 6.05 1.3e+004 0 
 Persistence Time: 3.03e+003 hr




 

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