ChemSpider 2D Image | IT-143A | C29H43NO4

IT-143A

  • Molecular FormulaC29H43NO4
  • Average mass469.656 Da
  • Monoisotopic mass469.319214 Da
  • ChemSpider ID8044995

  • Double-bond stereo - Double-bond stereo

More details:

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

183485-32-7 [RN]
2-[(2E,5E,7E,11E,13E)-10-Hydroxy-3,5,7,9,11,13-hexamethyl-2,5,7,11,13-pentadecapentaen-1-yl]-5,6-dimethoxy-3-methyl-4(1H)-pyridinon [German] [ACD/IUPAC Name]
2-[(2E,5E,7E,11E,13E)-10-Hydroxy-3,5,7,9,11,13-hexamethyl-2,5,7,11,13-pentadecapentaen-1-yl]-5,6-dimethoxy-3-methyl-4(1H)-pyridinone [ACD/IUPAC Name]
2-[(2E,5E,7E,11E,13E)-10-Hydroxy-3,5,7,9,11,13-hexaméthyl-2,5,7,11,13-pentadécapentaén-1-yl]-5,6-diméthoxy-3-méthyl-4(1H)-pyridinone [French] [ACD/IUPAC Name]
4(1H)-Pyridinone, 2-[(2E,5E,7E,11E,13E)-10-hydroxy-3,5,7,9,11,13-hexamethyl-2,5,7,11,13-pentadecapentaen-1-yl]-5,6-dimethoxy-3-methyl- [ACD/Index Name]
IT-143A
2-[(2E,5E,7E,11E,13E)-10-Hydroxy-3,5,7,9,11,13-hexamethylpentadeca-2,5,7,11,13-pentaenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
CID 9869304
IT-143-A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 637.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 339.4±31.5 °C
Index of Refraction: 1.534
Molar Refractivity: 140.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13182.65
ACD/KOC (pH 5.5): 30849.95
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13332.40
ACD/KOC (pH 7.4): 31200.40
Polar Surface Area: 68 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 39.2±5.0 dyne/cm
Molar Volume: 451.2±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 2.39E-012 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):  0.02687
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.507E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1486
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3375
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2033
 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):  3.19E-010 Pa (2.39E-012 mm Hg)
  Log Koa (Koawin est  ): 14.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+003 
       Octanol/air (Koa) model:  205 
   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 = 747.5634 E-12 cm3/molecule-sec
      Half-Life =     0.014 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.302 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2061.024902 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.801 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    :  1772
      Log Koc:  3.249 

 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 = 4.374 (BCF = 2.365e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+007  hours   (4.638E+005 days)
    Half-Life from Model Lake : 1.214E+008  hours   (5.059E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.000215        0.0128       1000       
   Water     2.54            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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