ChemSpider 2D Image | beta-Norbixin | C24H28O4

β-Norbixin

  • Molecular FormulaC24H28O4
  • Average mass380.477 Da
  • Monoisotopic mass380.198761 Da
  • ChemSpider ID4444661

  • Double-bond stereo - Double-bond stereo

More details:

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

β-Norbixin
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-Tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaendisäure [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-Tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaenedioic acid [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid
2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, (2E,4E,6E,8E,10E,12E,14E,16E,18E)- [ACD/Index Name]
208-810-8 [EINECS]
542-40-5 [RN]
6,6′-diapo-ψ,ψ-carotenedioic acid
6,6′-diapo-ψ,ψ-carotenedioic acid
6,6'-Diapo-ψ,ψ-carotenedioic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08608 [DBID]
NCGC00091554-01 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 640.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 355.1±20.5 °C
Index of Refraction: 1.567
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 71.37
ACD/KOC (pH 5.5): 235.49
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 355.7±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 2.34E-009 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):  0.005225
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-011  atm-m3/mole
   Group Method:   6.43E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -8.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.2482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0876  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0699  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0308
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 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):  3.12E-007 Pa (2.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62 
       Octanol/air (Koa) model:  2.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 486.7130 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 488.9741 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.823 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.750 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.79E+005
      Log Koc:  5.892 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.776E+013  hours   (7.401E+011 days)
    Half-Life from Model Lake : 1.938E+014  hours   (8.073E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       3.04e-007       0.375        1000       
   Water     3.28            360          1000       
   Soil      40.7            720          1000       
   Sediment  56              3.24e+003    0          
     Persistence Time: 1.62e+003 hr

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