Isohumulone C21H30O5 structure

C21H30O5 structure
Molecular Formula C21H30O5
Average mass 362.460 Da
Density 1.1±0.1 g/cm3
Boiling Point 530.5±50.0 °C at 760 mmHg
Flash Point 288.7±26.6 °C
Molar Refractivity 99.7±0.3 cm3
Polarizability 39.5±0.5 10-24cm3
Surface Tension 46.0±3.0 dyne/cm
Molar Volume 319.2±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 530.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 288.7±26.6 °C
Index of Refraction: 1.537
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.64
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 92 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 319.2±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) = 3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 498.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 211.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.16E-013 (Modified Grain method)
 Subcooled liquid VP: 6.79E-011 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): 17.45
 log Kow used: 3.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.52E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.957E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.49 (KowWin est)
 Log Kaw used: -9.512 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.002
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5703
 Biowin2 (Non-Linear Model) : 0.0163
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2786 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2341 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3406
 Biowin6 (MITI Non-Linear Model): 0.0572
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2140
 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): 9.05E-009 Pa (6.79E-011 mm Hg)
 Log Koa (Koawin est ): 13.002
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 331 
 Octanol/air (Koa) model: 2.47 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 281.2962 E-12 cm3/molecule-sec
 Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 27.377 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec
 Half-Life = 0.013 Days (at 7E11 mol/cm3)
 Half-Life = 19.150 Min
 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 : 26.84
 Log Koc: 1.429 

 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 = 1.991 (BCF = 97.97)
 log Kow used: 3.49 (estimated)

 Volatilization from Water:
 Henry LC: 7.52E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.482E+008 hours (6.176E+006 days)
 Half-Life from Model Lake : 1.617E+009 hours (6.738E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 12.81 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 12.62 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 0.0105 0.236 1000 
 Water 18 900 1000 
 Soil 80.7 1.8e+003 1000 
 Sediment 1.27 8.1e+003 0 
 Persistence Time: 1.07e+003 hr




 

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