ChemSpider 2D Image | 2,6-Piperidinedione, 4-(2-hydroxy-5-methyl-7-(3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl)-4-oxo-6-octenyl)- | C26H35NO6

2,6-Piperidinedione, 4-(2-hydroxy-5-methyl-7-(3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl)-4-oxo-6-octenyl)-

  • Molecular FormulaC26H35NO6
  • Average mass457.559 Da
  • Monoisotopic mass457.246429 Da
  • ChemSpider ID20144008

  • Double-bond stereo - Double-bond stereo

More details:

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

2,6-Piperidinedione, 4-(2-hydroxy-5-methyl-7-(3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl)-4-oxo-6-octenyl)-
2,6-Piperidinedione, 4-[(6Z)-2-hydroxy-5-methyl-7-[(4Z,6E,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxo-6-octen-1-yl]- [ACD/Index Name]
4-{(6Z)-2-Hydroxy-5-methyl-7-[(4Z,6E,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxo-6-octen-1-yl}-2,6-piperidindion [German] [ACD/IUPAC Name]
4-{(6Z)-2-Hydroxy-5-methyl-7-[(4Z,6E,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxo-6-octen-1-yl}-2,6-piperidinedione [ACD/IUPAC Name]
4-{(6Z)-2-Hydroxy-5-méthyl-7-[(4Z,6E,10E)-3-méthyl-12-oxooxacyclododéca-4,6,10-trién-2-yl]-4-oxo-6-octén-1-yl}-2,6-pipéridinedione [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 704.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.8±6.0 kJ/mol
Flash Point: 379.9±32.9 °C
Index of Refraction: 1.515
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.65
ACD/KOC (pH 5.5): 1068.99
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.64
ACD/KOC (pH 7.4): 1068.92
Polar Surface Area: 110 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 410.3±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-022  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  79.84
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.676 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.515E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -14.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8694
   Biowin2 (Non-Linear Model)     :   0.7782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1318
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6460
 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):  3.17E-016 Pa (2.38E-018 mm Hg)
  Log Koa (Koawin est  ): 16.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+009 
       Octanol/air (Koa) model:  4.91E+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 = 302.4861 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.459 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    76.137497 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.674 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    :  1765
      Log Koc:  3.247 

 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 = 0.403 (BCF = 2.528)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.807E+013  hours   (1.586E+012 days)
    Half-Life from Model Lake : 4.153E+014  hours   (1.73E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0172          0.253        1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 698 hr

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