ChemSpider 2D Image | 5,5-Dimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol | C23H35NO2

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

  • Molecular FormulaC23H35NO2
  • Average mass357.530 Da
  • Monoisotopic mass357.266785 Da
  • ChemSpider ID185147

More details:

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

2H-[1]Benzopyrano[4,3-c]pyridin-10-ol, 8-(1,2-dimethylheptyl)-1,3,4,5-tetrahydro-5,5-dimethyl- [ACD/Index Name]
5,5-Dimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol [ACD/IUPAC Name]
5,5-Dimethyl-8-(3-methyl-2-octanyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol [German] [ACD/IUPAC Name]
5,5-Diméthyl-8-(3-méthyl-2-octanyl)-1,3,4,5-tétrahydro-2H-chroméno[4,3-c]pyridin-10-ol [French] [ACD/IUPAC Name]
26685-53-0 [RN]
32153-02-9 [RN]
5,5-DIMETHYL-8-(3-METHYLOCTAN-2-YL)-1,3,4,5-TETRAHYDRO-2H-CHROMENO[4,3-C]PYRIDIN-10-OL
5,5-DIMETHYL-8-(3-METHYLOCTAN-2-YL)-1H,2H,3H,4H,5H-CHROMENO[4,3-C]PYRIDIN-10-OL
5,5-DIMETHYL-8-(3-METHYLOCTAN-2-YL)-1H,2H,3H,4H-CHROMENO[4,3-C]PYRIDIN-10-OL
5,5-dimethyl-8-(3-methyloctan-2-yl)-2,3,4,5-tetrahydro-1H-chromeno[4,3-c]pyridin-10-ol
More...

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

BRN 1225177 [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: 490.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 250.4±28.7 °C
    Index of Refraction: 1.557
    Molar Refractivity: 107.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.36
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 247.96
    ACD/KOC (pH 5.5): 252.31
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 4037.95
    ACD/KOC (pH 7.4): 4108.73
    Polar Surface Area: 41 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 43.2±5.0 dyne/cm
    Molar Volume: 334.8±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-009  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.08806
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71111 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 :   4.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.892E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -8.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9580
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2237
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4719
 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):  9.31E-006 Pa (6.98E-008 mm Hg)
  Log Koa (Koawin est  ): 16.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  4.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 405.8221 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.977 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): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.982E+006
      Log Koc:  6.297 

 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 = 4.150 (BCF = 1.411e+004)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.727E+007  hours   (1.136E+006 days)
    Half-Life from Model Lake : 2.975E+008  hours   (1.239E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00135         0.208        1000       
   Water     1.79            900          1000       
   Soil      35.4            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement