ChemSpider 2D Image | 2,5,5-Trimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol | C24H37NO2

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

  • Molecular FormulaC24H37NO2
  • Average mass371.556 Da
  • Monoisotopic mass371.282440 Da
  • ChemSpider ID182974

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-ol [ACD/IUPAC Name]
2,5,5-Trimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol [German] [ACD/IUPAC Name]
2,5,5-Triméthyl-8-(3-méthyl-2-octanyl)-1,3,4,5-tétrahydro-2H-chroméno[4,3-c]pyridin-10-ol [French] [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- [ACD/Index Name]
2,5,5-TRIMETHYL-8-(3-METHYLOCTAN-2-YL)-1,3,4,5-TETRAHYDRO-2H-CHROMENO[4,3-C]PYRIDIN-10-OL
2,5,5-TRIMETHYL-8-(3-METHYLOCTAN-2-YL)-1H,2H,3H,4H,5H-CHROMENO[4,3-C]PYRIDIN-10-OL
2,5,5-TRIMETHYL-8-(3-METHYLOCTAN-2-YL)-1H,3H,4H-CHROMENO[4,3-C]PYRIDIN-10-OL
22168-73-6 [RN]
25276-70-4 [RN]
2H-[1]Benzopyrano[4,3-c]pyridin-10-ol,8-(1,2-dimethylheptyl)-1,3,4,5-tetrahydro-2,5,5-trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1226244 [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: 491.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 250.8±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 1027.34
ACD/KOC (pH 5.5): 962.94
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 51093.98
ACD/KOC (pH 7.4): 47891.17
Polar Surface Area: 33 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 349.7±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  0.04776
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -8.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5923
   Biowin2 (Non-Linear Model)     :   0.3462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1329  (months      )
   Biowin4 (Primary Survey Model) :   3.1876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0643
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8036
 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):  1.28E-005 Pa (9.61E-008 mm Hg)
  Log Koa (Koawin est  ): 16.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  3.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.0869 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.779 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.412E+006
      Log Koc:  6.382 

 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 = 3.860 (BCF = 7250)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+007  hours   (5.272E+005 days)
    Half-Life from Model Lake :  1.38E+008  hours   (5.751E+006 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       0.00114         0.207        1000       
   Water     1.31            1.44e+003    1000       
   Soil      35.6            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

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