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ChemSpider 2D Image | Portulacaxanthin I | C14H16N2O7

Portulacaxanthin I

  • Molecular FormulaC14H16N2O7
  • Average mass324.286 Da
  • Monoisotopic mass324.095764 Da
  • ChemSpider ID4885084
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1Z,2S,4R)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinyliden]ethyliden}-4-hydroxy-2-pyrrolidiniumcarboxylat [German] [ACD/IUPAC Name]
(1Z,2S,4R)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene}-4-hydroxy-2-pyrrolidiniumcarboxylate [ACD/IUPAC Name]
(1Z,2S,4R)-1-{(2E)-2-[(2S)-2,6-Dicarboxy-2,3-dihydro-4(1H)-pyridinylidène]éthylidène}-4-hydroxy-2-pyrrolidiniumcarboxylate [French] [ACD/IUPAC Name]
Portulacaxanthin I
Pyrrolidinium, 2-carboxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene]ethylidene]-4-hydroxy-, inner salt, (1Z,2S,4R)- [ACD/Index Name]
11042-69-6 [RN]
Portulaxanthin

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

C08564 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 150 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-022  (Modified Grain method)
    Subcooled liquid VP: 2E-018 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):  1e+006
       log Kow used: -7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3909.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.60  (KowWin est)
  Log Kaw used:  -27.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1233
   Biowin2 (Non-Linear Model)     :   0.9273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7585  (days        )
   Biowin4 (Primary Survey Model) :   4.7078  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5312
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7142
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.67E-016 Pa (2E-018 mm Hg)
  Log Koa (Koawin est  ): 19.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+010 
       Octanol/air (Koa) model:  8.61E+006 
   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 = 164.0011 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 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    :  680.9
      Log Koc:  2.833 

 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: -7.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.034E+025  hours   (2.514E+024 days)
    Half-Life from Model Lake : 6.583E+026  hours   (2.743E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.62e-009       0.531        1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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