ChemSpider 2D Image | 7-Methoxy-8-[3-(4-phenyl-1-piperazinyl)propoxy]-2H-chromen-2-one | C23H26N2O4

7-Methoxy-8-[3-(4-phenyl-1-piperazinyl)propoxy]-2H-chromen-2-one

  • Molecular FormulaC23H26N2O4
  • Average mass394.464 Da
  • Monoisotopic mass394.189270 Da
  • ChemSpider ID117245

More details:

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

2H-1-Benzopyran-2-one, 7-methoxy-8-(3-(4-phenyl-1-piperazinyl)propoxy)-
2H-1-Benzopyran-2-one, 7-methoxy-8-[3-(4-phenyl-1-piperazinyl)propoxy]- [ACD/Index Name]
7-Methoxy-8-[3-(4-phenyl-1-piperazinyl)propoxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methoxy-8-[3-(4-phenyl-1-piperazinyl)propoxy]-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthoxy-8-[3-(4-phényl-1-pipérazinyl)propoxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Methoxy-8-[3-(4-phenylpiperazin-1-yl)propoxy]-2H-chromen-2-one
148727-09-7 [RN]
8-(3-(4-PHENYL-(PIPERAZIN-1-YL))PROPOXY)-7-METHOXYCOUMARIN
8-(3-(4-phenyl-1-piperazinyl)propoxy)-7-methoxycoumarin
8-Pppmc

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.1±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 54.04
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 175.96
ACD/KOC (pH 7.4): 1274.10
Polar Surface Area: 51 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 326.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-011  (Modified Grain method)
    Subcooled liquid VP: 4.89E-009 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):  2012
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6570.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.745E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2432
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9627  (months      )
   Biowin4 (Primary Survey Model) :   2.9170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0090
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6910
 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):  6.52E-007 Pa (4.89E-009 mm Hg)
  Log Koa (Koawin est  ): 11.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 577.9236 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.325 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.410004 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.399 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335.9
      Log Koc:  2.526 

 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 = 0.404 (BCF = 2.536)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.229E+008  hours   (3.845E+007 days)
    Half-Life from Model Lake : 1.007E+010  hours   (4.195E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0026          0.247        1000       
   Water     37.4            1.44e+003    1000       
   Soil      62.5            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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