Flashcards and Answers – Dienestrol C18H18O2 structure

Flashcard maker : Emily Kemp

Molecular Formula C18H18O2
Average mass 266.334 Da
Density 1.1±0.1 g/cm3
Boiling Point 395.4±22.0 °C at 760 mmHg
Flash Point 181.4±16.9 °C
Molar Refractivity 83.3±0.3 cm3
Polarizability 33.0±0.5 10-24cm3
Surface Tension 47.4±3.0 dyne/cm
Molar Volume 235.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 181.4±16.9 °C
Index of Refraction: 1.624
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1537.38
ACD/KOC (pH 5.5): 6648.05
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1534.85
ACD/KOC (pH 7.4): 6637.10
Polar Surface Area: 40 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 235.9±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) = 5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 410.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method)
 Subcooled liquid VP: 2.18E-007 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): 1.694
 log Kow used: 5.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.15E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.43 (KowWin est)
 Log Kaw used: -9.770 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.200
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8524
 Biowin2 (Non-Linear Model) : 0.7396
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7233 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5428 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1272
 Biowin6 (MITI Non-Linear Model): 0.0419
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0721
 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): 2.91E-005 Pa (2.18E-007 mm Hg)
 Log Koa (Koawin est ): 15.200
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.103 
 Octanol/air (Koa) model: 389 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.788 
 Mackay model : 0.892 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 323.2177 E-12 cm3/molecule-sec
 Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.826 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 4928.040039 E-17 cm3/molecule-sec
 Half-Life = 0.000 Days (at 7E11 mol/cm3)
 Half-Life = 0.335 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.692E+005
 Log Koc: 5.755 

 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 = 3.478 (BCF = 3004)
 log Kow used: 5.43 (estimated)

 Volatilization from Water:
 Henry LC: 4.15E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.302E+008 hours (9.593E+006 days)
 Half-Life from Model Lake : 2.512E+009 hours (1.047E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 87.33 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 86.59 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 6.55e-005 0.00554 1000 
 Water 6.73 900 1000 
 Soil 55.7 1.8e+003 1000 
 Sediment 37.6 8.1e+003 0 
 Persistence Time: 2.2e+003 hr




 

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