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ChemSpider 2D Image | alpha-Bixin | C25H30O4

α-Bixin

  • Molecular FormulaC25H30O4
  • Average mass394.503 Da
  • Monoisotopic mass394.214417 Da
  • ChemSpider ID4444638
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

α-Bixin
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxo-2,4,6,8,10,12,14,16,18-icosanonaenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxo-2,4,6,8,10,12,14,16,18-icosanonaensäure [German] [ACD/IUPAC Name]
2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, monomethyl ester, (2E,4Z,6E,8E,10E,12E,14E,16E,18E)- [ACD/Index Name]
6-Methyl hydrogen (9Z)-6,6'-diapocarotene-6,6'-dioate
9-cis-6,6'-Diapo-ψ,ψ-carotenedioic acid 6-methyl ester
9L7T4VB66G
Acide (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-20-méthoxy-4,8,13,17-tétraméthyl-20-oxo-2,4,6,8,10,12,14,16,18-icosanonaénoïque [French] [ACD/IUPAC Name]
Bixin [Wiki]
bixina [Portuguese]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:3136 [DBID]
C08582 [DBID]

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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