ChemSpider 2D Image | 1-[(2-Ethyl-3-hydroxy-6-oxo-6H-benzo[c]chromen-4-yl)methyl]azepanium | C22H26NO3

1-[(2-Ethyl-3-hydroxy-6-oxo-6H-benzo[c]chromen-4-yl)methyl]azepanium

  • Molecular FormulaC22H26NO3
  • Average mass352.446 Da
  • Monoisotopic mass352.190735 Da
  • ChemSpider ID4778401

  • Charge - Charge

More details:

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

1-[(2-Ethyl-3-hydroxy-6-oxo-6H-benzo[c]chromen-4-yl)methyl]azepanium [ACD/IUPAC Name]
1-[(2-Ethyl-3-hydroxy-6-oxo-6H-benzo[c]chromen-4-yl)methyl]azepanium [German] [ACD/IUPAC Name]
1-[(2-Éthyl-3-hydroxy-6-oxo-6H-benzo[c]chromén-4-yl)méthyl]azépanium [French] [ACD/IUPAC Name]
1H-Azepinium, 1-[(2-ethyl-3-hydroxy-6-oxo-6H-dibenzo[b,d]pyran-4-yl)methyl]hexahydro- [ACD/Index Name]

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

ZINC00943875 [DBID]

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

Density:
Boiling Point: 525.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 271.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 13.52
ACD/KOC (pH 5.5): 44.85
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 648.27
ACD/KOC (pH 7.4): 2151.06
Polar Surface Area: 51 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-012  (Modified Grain method)
    Subcooled liquid VP: 4.69E-010 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):  5.206
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.798E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7196
   Biowin2 (Non-Linear Model)     :   0.7958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0382
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3921
 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):  6.25E-008 Pa (4.69E-010 mm Hg)
  Log Koa (Koawin est  ): 14.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48 
       Octanol/air (Koa) model:  166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6116 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.866E+005
      Log Koc:  5.687 

 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 = 2.496 (BCF = 313.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.148E+009  hours   (8.95E+007 days)
    Half-Life from Model Lake : 2.343E+010  hours   (9.763E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00917         2.2          1000       
   Water     11.3            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  3.79            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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