ChemSpider 2D Image | A-40174 | C26H37NO2

A-40174

  • Molecular FormulaC26H37NO2
  • Average mass395.578 Da
  • Monoisotopic mass395.282440 Da
  • ChemSpider ID89464

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-2-(2-propyn-1-yl)- [ACD/Index Name]
5,5-Dimethyl-8-(3-methyl-2-octanyl)-2-(2-propin-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol [German] [ACD/IUPAC Name]
5,5-Dimethyl-8-(3-methyl-2-octanyl)-2-(2-propyn-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol [ACD/IUPAC Name]
5,5-Diméthyl-8-(3-méthyl-2-octanyl)-2-(2-propyn-1-yl)-1,3,4,5-tétrahydro-2H-chroméno[4,3-c]pyridin-10-ol [French] [ACD/IUPAC Name]
5,5-dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol
8-(1,2-Dimethylheptyl)-5,5-dimethyl-2-(2-propynyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol
A-40174
A-40174, Cis-(±)-
{2H-[1]Benzopyrano[4,} 3-c\]pyridin-10-ol, 8-(1,2-dimethylheptyl)-1,3,4,5-tetrahydro-5, 5-dimethyl-2-(2-propynyl)-
26685-57-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS127520 [DBID]
AIDS-127520 [DBID]
NSC 167790 [DBID]
NSC167790 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 517.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 267.0±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.79
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 161399.23
ACD/KOC (pH 5.5): 135934.11
ACD/LogD (pH 7.4): 7.77
ACD/BCF (pH 7.4): 472507.22
ACD/KOC (pH 7.4): 397956.31
Polar Surface Area: 33 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 367.0±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.02246
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.701E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -9.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5808
   Biowin2 (Non-Linear Model)     :   0.2735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0798  (months      )
   Biowin4 (Primary Survey Model) :   3.1529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0418
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6980
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  2.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 424.5083 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.141 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.727997 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): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.596E+006
      Log Koc:  6.934 

 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 = 3.572 (BCF = 3731)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.972E+007  hours   (2.488E+006 days)
    Half-Life from Model Lake : 6.515E+008  hours   (2.714E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00121         0.205        1000       
   Water     1.31            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 5.22e+003 hr




                    

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