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Search term: neurosporaxanthin (Found by approved synonym)

ChemSpider 2D Image | neurosporaxanthin | C35H46O2

neurosporaxanthin

  • Molecular FormulaC35H46O2
  • Average mass498.738 Da
  • Monoisotopic mass498.349792 Da
  • ChemSpider ID552701
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8,10,12,14,16,18,20-henicosadecaensäure [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid
2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)- [ACD/Index Name]
Acide (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentaméthyl-21-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,4,6,8,10,12,14,16,18,20-hénicosadécaénoïque [French] [ACD/IUPAC Name]
neurosporaxanthin
(all-E)-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-y l)-2,4,6,8,10,12,14,16,18,20-heneicosadecaenoic acid
2,4,6,8,10,12,14,16,18,20-Heneicosadecaenoic acid, 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-
2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethyl-cyclohex-1-enyl)-henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid
2468-88-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 673.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 516.4±13.8 °C
Index of Refraction: 1.566
Molar Refractivity: 164.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 11.75
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1100899.25
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 67532.24
ACD/KOC (pH 7.4): 17431.60
Polar Surface Area: 37 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 505.8±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) =  14.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-013  (Modified Grain method)
    Subcooled liquid VP: 8.42E-011 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):  1.653e-009
       log Kow used: 14.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7802e-006 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 :   1.48E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.10  (KowWin est)
  Log Kaw used:  -2.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3989
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2495  (months      )
   Biowin4 (Primary Survey Model) :   3.3603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3676
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4108
 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):  1.12E-008 Pa (8.42E-011 mm Hg)
  Log Koa (Koawin est  ): 16.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  267 
       Octanol/air (Koa) model:  5.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 567.4955 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.570 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.709999 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.544 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.711E+007
      Log Koc:  7.827 

 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: 14.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000148 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.11  hours
    Half-Life from Model Lake :      308.5  hours   (12.85 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       0.0029          0.288        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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