ChemSpider 2D Image | 2,5,5-Trimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl acetate | C26H39NO3

2,5,5-Trimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl acetate

  • Molecular FormulaC26H39NO3
  • Average mass413.593 Da
  • Monoisotopic mass413.292999 Da
  • ChemSpider ID182975

More details:

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

2,5,5-Trimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl acetate [ACD/IUPAC Name]
2,5,5-Trimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-yl-acetat [German] [ACD/IUPAC Name]
2H-[1]Benzopyrano[4,3-c]pyridin-10-ol, 8-(1,2-dimethylheptyl)-1,3,4,5-tetrahydro-2,5,5-trimethyl-, acetate (ester) [ACD/Index Name]
Acétate de 2,5,5-triméthyl-8-(3-méthyl-2-octanyl)-1,3,4,5-tétrahydro-2H-chroméno[4,3-c]pyridin-10-yle [French] [ACD/IUPAC Name]
2,5,5-TRIMETHYL-8-(3-METHYLOCTAN-2-YL)-1,3,4,5-TETRAHYDRO-2H-CHROMENO[4,3-C]PYRIDIN-10-YL ACETATE
2,5,5-TRIMETHYL-8-(3-METHYLOCTAN-2-YL)-1H,2H,3H,4H,5H-CHROMENO[4,3-C]PYRIDIN-10-YL ACETATE
2,5,5-TRIMETHYL-8-(3-METHYLOCTAN-2-YL)-1H,3H,4H-CHROMENO[4,3-C]PYRIDIN-10-YL ACETATE
22168-82-7 [RN]
25277-18-3 [RN]
2H-[1]BENZOPYRANO[4,3-C]PYRIDIN-10-OL,8-(1,2-DIMETHYLHEPTYL)-1,3,4,5-TETRAHYDRO-2,5,5-TRIMETHYL-, 10-ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1177000 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.7±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.63
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 914.37
ACD/KOC (pH 5.5): 947.79
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 46688.35
ACD/KOC (pH 7.4): 48394.75
Polar Surface Area: 39 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 387.6±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) =  7.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-009  (Modified Grain method)
    Subcooled liquid VP: 2.49E-007 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):  0.00594
       log Kow used: 7.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.738E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.77  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6306
   Biowin2 (Non-Linear Model)     :   0.8741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1238  (months      )
   Biowin4 (Primary Survey Model) :   3.3162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2191
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7920
 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):  3.32E-005 Pa (2.49E-007 mm Hg)
  Log Koa (Koawin est  ): 14.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0904 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.4565 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.682 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.526E+005
      Log Koc:  5.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.164E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.893  days   
  Kb Half-Life at pH 7:      68.926  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.755 (BCF = 5686)
       log Kow used: 7.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+005  hours   (4817 days)
    Half-Life from Model Lake : 1.261E+006  hours   (5.256E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00236         0.236        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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