7,8-Dimethyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2H-chromen-2-one

Molecular FormulaC₂₅H₂₈N₂O₂
Average mass388.502 Da
Monoisotopic mass388.215088 Da
ChemSpider ID1432256

- Double-bond stereo

More details:

Names and Synonyms

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

2H-1-Benzopyran-2-one, 7,8-dimethyl-4-[[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]methyl]- [ACD/Index Name]

7,8-Dimethyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]

7,8-Dimethyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2H-chromen-2-one [ACD/IUPAC Name]

7,8-Diméthyl-4-({4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}méthyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]

7,8-dimethyl-4-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2H-chromen-2-one

(E)-4-((4-cinnamylpiperazin-1-yl)methyl)-7,8-dimethyl-2H-chromen-2-one

4-{[4-((2E)-3-phenylprop-2-enyl)piperazinyl]methyl}-7,8-dimethylchromen-2-one

556020-65-6 [RN]

7,8-dimethyl-4-({4-[(E)-3-phenyl-2-propenyl]piperazino}methyl)-2H-chromen-2-one

7,8-dimethyl-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	570.8±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	85.6±3.0 kJ/mol
Flash Point:	299.0±30.1 °C
Index of Refraction:	1.618
Molar Refractivity:	117.8±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.48
ACD/LogD (pH 5.5):	2.56
ACD/BCF (pH 5.5):	18.31
ACD/KOC (pH 5.5):	80.57
ACD/LogD (pH 7.4):	4.15
ACD/BCF (pH 7.4):	707.14
ACD/KOC (pH 7.4):	3112.12
Polar Surface Area:	33 Å²
Polarizability:	46.7±0.5 10^-24cm³
Surface Tension:	47.7±3.0 dyne/cm
Molar Volume:	336.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-011  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  6.164
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5637
   Biowin2 (Non-Linear Model)     :   0.5197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8435  (months      )
   Biowin4 (Primary Survey Model) :   2.8080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0671
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9838
 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):  4.29E-007 Pa (3.22E-009 mm Hg)
  Log Koa (Koawin est  ): 15.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99 
       Octanol/air (Koa) model:  1.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.0790 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 294.6790 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.826 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.134 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.474998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    80.598 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    60.448 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.162E+006
      Log Koc:  6.065 

 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 = 2.704 (BCF = 505.7)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+010  hours   (4.293E+008 days)
    Half-Life from Model Lake : 1.124E+011  hours   (4.684E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000206        0.537        1000       
   Water     7.9             1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.48            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

7,8-Dimethyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-2H-chromen-2-one

More details:

Search ChemSpider:

Search Google: