ChemSpider 2D Image | 2,4,6,8,10,12,14-Hexadecaheptaenediamide, N,N'-bis(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-, (all-E)- | C26H26N2O6

2,4,6,8,10,12,14-Hexadecaheptaenediamide, N,N'-bis(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-, (all-E)-

  • Molecular FormulaC26H26N2O6
  • Average mass462.494 Da
  • Monoisotopic mass462.179077 Da
  • ChemSpider ID5007304

  • 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)-N,N'-Bis(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2,4,6,8,10,12,14-hexadecaheptaendiamid [German] [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-N,N'-Bis(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2,4,6,8,10,12,14-hexadecaheptaenediamide [ACD/IUPAC Name]
(2E,4E,6E,8E,10E,12E,14E)-N,N'-Bis(2-hydroxy-5-oxo-1-cyclopentén-1-yl)-2,4,6,8,10,12,14-hexadécaheptaènediamide [French] [ACD/IUPAC Name]
2,4,6,8,10,12,14-Hexadecaheptaenediamide, N,N'-bis(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-, (all-E)-
2,4,6,8,10,12,14-Hexadecaheptaenediamide, N1,N16-bis(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-, (2E,4E,6E,8E,10E,12E,14E)- [ACD/Index Name]
(2E,4E,6E,8E,10E,12E,14E)-N,N'-bis(2-hydroxy-5-oxo-1-cyclopentenyl)hexadeca-2,4,6,8,10,12,14-heptaenediamide
24112-57-0 [RN]
Limocrocin

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

AIDS351750 [DBID]
AIDS-351750 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 822.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.0±6.0 kJ/mol
Flash Point: 451.1±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 353.4±5.0 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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  804.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-025  (Modified Grain method)
    Subcooled liquid VP: 4.63E-021 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):  28.72
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.913E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -17.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2788
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3128
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3273
 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):  6.17E-019 Pa (4.63E-021 mm Hg)
  Log Koa (Koawin est  ): 19.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+012 
       Octanol/air (Koa) model:  3.24E+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 = 400.0594 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 402.3204 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.250 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.142 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.792500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.880000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   344.338 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   338.164 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  51.4
      Log Koc:  1.711 

 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 = 0.775 (BCF = 5.957)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.176E+015  hours   (3.407E+014 days)
    Half-Life from Model Lake :  8.92E+016  hours   (3.716E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0328          0.577        1000       
   Water     31.6            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 820 hr

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