Apocarotenal C30H40O structure

Flashcard maker : Lesly Lloyd

Molecular Formula C30H40O
Average mass 416.638 Da
Density 0.9±0.1 g/cm3
Boiling Point 575.7±19.0 °C at 760 mmHg
Flash Point 273.8±13.8 °C
Molar Refractivity 140.4±0.3 cm3
Polarizability 55.7±0.5 10-24cm3
Surface Tension 35.8±3.0 dyne/cm
Molar Volume 439.0±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.9±0.1 g/cm3
Boiling Point: 575.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 273.8±13.8 °C
Index of Refraction: 1.553
Molar Refractivity: 140.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.82
ACD/LogD (pH 5.5): 8.62
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1164958.38
ACD/LogD (pH 7.4): 8.62
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1164958.38
Polar Surface Area: 17 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 439.0±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) = 11.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 494.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 166.15 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method)
 Subcooled liquid VP: 3.81E-008 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): 2.17e-007
 log Kow used: 11.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00039236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.35E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.385E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 11.76 (KowWin est)
 Log Kaw used: -0.522 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.282
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6499
 Biowin2 (Non-Linear Model) : 0.9275
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0886 (months )
 Biowin4 (Primary Survey Model) : 3.2898 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0879
 Biowin6 (MITI Non-Linear Model): 0.0056
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1749
 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): 5.08E-006 Pa (3.81E-008 mm Hg)
 Log Koa (Koawin est ): 12.282
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.591 
 Octanol/air (Koa) model: 0.47 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.955 
 Mackay model : 0.979 
 Octanol/air (Koa) model: 0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 582.1025 E-12 cm3/molecule-sec
 Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.230 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 30.287399 E-17 cm3/molecule-sec
 Half-Life = 0.038 Days (at 7E11 mol/cm3)
 Half-Life = 54.486 Min
 Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.073E+006
 Log Koc: 6.907 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 11.76 (estimated)

 Volatilization from Water:
 Henry LC: 0.00735 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.246 hours
 Half-Life from Model Lake : 195.7 hours (8.152 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.00299 0.297 1000 
 Water 1.39 1.44e+003 1000 
 Soil 29.8 2.88e+003 1000 
 Sediment 68.8 1.3e+004 0 
 Persistence Time: 4.69e+003 hr


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