ChemSpider 2D Image | 2,3-Dimethoxy-5-methyl-6-(3,7,9,11-tetramethyl-10-oxotridecyl)-4-pyridinyl acetate | C27H45NO5

2,3-Dimethoxy-5-methyl-6-(3,7,9,11-tetramethyl-10-oxotridecyl)-4-pyridinyl acetate

  • Molecular FormulaC27H45NO5
  • Average mass463.650 Da
  • Monoisotopic mass463.329773 Da
  • ChemSpider ID534100

More details:

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

2,3-Dimethoxy-5-methyl-6-(3,7,9,11-tetramethyl-10-oxotridecyl)-4-pyridinyl acetate [ACD/IUPAC Name]
2,3-Dimethoxy-5-methyl-6-(3,7,9,11-tetramethyl-10-oxotridecyl)-4-pyridinyl-acetat [German] [ACD/IUPAC Name]
4-Tridecanone, 13-(4-hydroxy-5,6-dimethoxy-3-methyl-2-pyridyl)-3,5,7,11-tetramethyl-, acetate (ester)
4-Tridecanone, 13-[4-(acetyloxy)-5,6-dimethoxy-3-methyl-2-pyridinyl]-3,5,7,11-tetramethyl- [ACD/Index Name]
Acétate de 2,3-diméthoxy-5-méthyl-6-(3,7,9,11-tétraméthyl-10-oxotridécyl)-4-pyridinyle [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 508.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.5±30.1 °C
Index of Refraction: 1.485
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 41713.30
ACD/KOC (pH 5.5): 66675.39
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 50857.29
ACD/KOC (pH 7.4): 81291.32
Polar Surface Area: 75 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 463.6±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-010  (Modified Grain method)
    Subcooled liquid VP: 4.33E-008 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):  0.001035
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025403 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9264
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8122  (months      )
   Biowin4 (Primary Survey Model) :   3.3840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2340
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0245
 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):  5.77E-006 Pa (4.33E-008 mm Hg)
  Log Koa (Koawin est  ): 15.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8620 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+005
      Log Koc:  5.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.160 (BCF = 1444)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+007  hours   (4.49E+005 days)
    Half-Life from Model Lake : 1.175E+008  hours   (4.898E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00652         6.6          1000       
   Water     1.29            1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  57.2            1.3e+004     0          
     Persistence Time: 5.93e+003 hr

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