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Found 1 result

Search term: FQELZLMTAPJJOL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Ensaculin | C26H32N2O5

Ensaculin

  • Molecular FormulaC26H32N2O5
  • Average mass452.543 Da
  • Monoisotopic mass452.231110 Da
  • ChemSpider ID181019

More details:






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

155773-59-4 [RN]
2H-1-Benzopyran-2-one, 7-methoxy-6-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy]-3,4-dimethyl- [ACD/Index Name]
7339
7-methoxy-6-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propoxy)3,4-dimethyl-2H-1-benzopyran-2-one
7-Methoxy-6-(3-(4-(o-methoxyphenyl)-1-piperazinyl)propoxy)-3,4-dimethylcoumarin.
7-Methoxy-6-{3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}-3,4-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methoxy-6-{3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}-3,4-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthoxy-6-{3-[4-(2-méthoxyphényl)-1-pipérazinyl]propoxy}-3,4-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
869PGR00AT
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 632.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.0±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 126.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 45.14
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 247.44
ACD/KOC (pH 7.4): 1504.82
Polar Surface Area: 60 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 386.9±3.0 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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-013  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  3.511
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -13.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6915
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6553  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4037
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9007
 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):  3.31E-008 Pa (2.48E-010 mm Hg)
  Log Koa (Koawin est  ): 17.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.7 
       Octanol/air (Koa) model:  4.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.6870 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.395 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.393E+005
      Log Koc:  5.144 

 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 = 2.564 (BCF = 366.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.931E+011  hours   (2.471E+010 days)
    Half-Life from Model Lake :  6.47E+012  hours   (2.696E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       2.06e-005       0.224        1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.07            3.89e+004    0          
     Persistence Time: 8.26e+003 hr




                    

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