Bixin C25H30O4 structure – Flashcards

Flashcard maker : Aiden Simmons

Molecular Formula C25H30O4
Average mass 394.503 Da
Density 1.0±0.1 g/cm3
Boiling Point 596.0±23.0 °C at 760 mmHg
Flash Point 197.8±16.1 °C
Molar Refractivity 121.1±0.3 cm3
Polarizability 48.0±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 381.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      189.5-190.5 °C FooDB FDB013987
  • Miscellaneous
    • Appearance:

      Cryst. (Me2CO) FooDB FDB013987

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

Density: 1.0±0.1 g/cm3
Boiling Point: 596.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 197.8±16.1 °C
Index of Refraction: 1.548
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1037.18
ACD/KOC (pH 5.5): 2831.93
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 16.40
ACD/KOC (pH 7.4): 44.78
Polar Surface Area: 64 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 381.0±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) = 8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 508.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 191.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method)
 MP (exp database): 198 deg C
 Subcooled liquid VP: 1.63E-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): 0.0007697
 log Kow used: 8.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.052056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.69E-008 atm-m3/mole
 Group Method: 2.56E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.652E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.23 (KowWin est)
 Log Kaw used: -6.161 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.391
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8066
 Biowin2 (Non-Linear Model) : 0.8937
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8322 (weeks )
 Biowin4 (Primary Survey Model) : 3.8931 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1521
 Biowin6 (MITI Non-Linear Model): 0.0083
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2325
 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): 2.17E-006 Pa (1.63E-008 mm Hg)
 Log Koa (Koawin est ): 14.391
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.38 
 Octanol/air (Koa) model: 60.4 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.98 
 Mackay model : 0.991 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 486.4106 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 488.6716 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 15.833 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 15.759 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 21.147499 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 78.035 Min (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 77.713 Min (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.391E+004
 Log Koc: 4.869 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.348 years 
 Kb Half-Life at pH 7: 23.480 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.000 (BCF = 10)
 log Kow used: 8.23 (estimated)

 Volatilization from Water:
 Henry LC: 2.56E-014 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.543E+010 hours (1.893E+009 days)
 Half-Life from Model Lake : 4.956E+011 hours (2.065E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 94.02 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 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 1.78e-005 0.375 1000 
 Water 3.14 360 1000 
 Soil 40.2 720 1000 
 Sediment 56.6 3.24e+003 0 
 Persistence Time: 1.63e+003 hr




 

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