ChemSpider 2D Image | 4,4'-Diaponeurosporene | C30H42

4,4'-Diaponeurosporene

  • Molecular FormulaC30H42
  • Average mass402.655 Da
  • Monoisotopic mass402.328644 Da
  • ChemSpider ID4947753
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,22-tetracosadecaen [German] [ACD/IUPAC Name]
(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,22-tetracosadecaene [ACD/IUPAC Name]
(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-Hexaméthyl-2,4,6,8,10,12,14,16,18,22-tétracosadécaène [French] [ACD/IUPAC Name]
2,4,6,8,10,12,14,16,18,22-Tetracosadecaene, 2,6,10,15,19,23-hexamethyl-, (4E,6E,8E,10E,12E,14E,16E,18E)- [ACD/Index Name]
2,4,6,8,10,12,14,16,18,22-Tetracosadecaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-
4,4'-Diaponeurosporene
(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
all-trans-4,4'-diaponeurosporene
53872-50-7 [RN]
7,8-dihydro-4,4'-diapocarotene
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  • Miscellaneous
    • Chemical Class:

      An apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and <stereo>E< /stereo>-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of <ital>Staphylococcus aureus</ital>. ChEBI CHEBI:62743
      An apo carotenoid triterpenoid that is tetracosane which is substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23, and contains double bonds at the 2-3 and 22-23 positions, and <stereo>E< /stereo>-double bonds at the 4-5, 6-7, 8-9, 10-11, 12-13, 14-15, 16-17, and 18-19 positions. It is a yellow carotenoid pigment of Staphylococcus aureus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:62743

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

Density: 0.9±0.1 g/cm3
Boiling Point: 540.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 78.8±0.8 kJ/mol
Flash Point: 273.7±16.6 °C
Index of Refraction: 1.525
Molar Refractivity: 140.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 11.51
ACD/LogD (pH 5.5): 10.15
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7917815.00
ACD/LogD (pH 7.4): 10.15
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7917815.00
Polar Surface Area: 0 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 458.7±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) =  13.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-007  (Modified Grain method)
    Subcooled liquid VP: 5.21E-007 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):  4.047e-009
       log Kow used: 13.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2778e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E+001  atm-m3/mole
   Group Method:   4.55E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.648E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.26  (KowWin est)
  Log Kaw used:  3.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5558
   Biowin2 (Non-Linear Model)     :   0.0624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2970
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7778
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.0001
     BioHC Half-Life (days)     :   1.0002

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.95E-005 Pa (5.21E-007 mm Hg)
  Log Koa (Koawin est  ): 10.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0432 
       Octanol/air (Koa) model:  0.00276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 662.9860 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.616 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.283752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.139 Min
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.494E+008
      Log Koc:  8.174 

 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: 13.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4.63  hours
    Half-Life from Model Lake :      218.8  hours   (9.115 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       0.00253         0.164        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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