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

Molecular FormulaC₂₄H₂₅ClN₂O₂
Average mass408.921 Da
Monoisotopic mass408.160461 Da
ChemSpider ID1496690

- Double-bond stereo

More details:

Names and Synonyms

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

2H-1-Benzopyran-2-one, 6-chloro-7-methyl-4-[[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]methyl]- [ACD/Index Name]

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

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

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

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

(E)-6-chloro-4-((4-cinnamylpiperazin-1-yl)methyl)-7-methyl-2H-chromen-2-one

4-{[4-((2E)-3-phenylprop-2-enyl)piperazinyl]methyl}-6-chloro-7-methylchromen-2-one

6-chloro-7-methyl-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one

6-Chloro-7-methyl-4-[4-(3-phenyl-allyl)-piperazin-1-ylmethyl]-chromen-2-one

899405-00-6 [RN]

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:	581.7±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	87.0±3.0 kJ/mol
Flash Point:	305.6±30.1 °C
Index of Refraction:	1.629
Molar Refractivity:	117.9±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	4.86
ACD/LogD (pH 5.5):	2.66
ACD/BCF (pH 5.5):	22.55
ACD/KOC (pH 5.5):	97.17
ACD/LogD (pH 7.4):	4.22
ACD/BCF (pH 7.4):	817.62
ACD/KOC (pH 7.4):	3522.96
Polar Surface Area:	33 Å²
Polarizability:	46.7±0.5 10^-24cm³
Surface Tension:	50.0±3.0 dyne/cm
Molar Volume:	331.9±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-011  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  15.6
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.829E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -9.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3332
   Biowin2 (Non-Linear Model)     :   0.0385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7749  (months      )
   Biowin4 (Primary Survey Model) :   2.8150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0791
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2907
 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):  4.2E-007 Pa (3.15E-009 mm Hg)
  Log Koa (Koawin est  ): 13.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.1852 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 358.7852 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.929 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.464 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.842895 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    19.667894 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   128.494 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    83.905 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    :  6.903E+005
      Log Koc:  5.839 

 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 = 2.226 (BCF = 168.4)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.226E+008  hours   (1.344E+007 days)
    Half-Life from Model Lake : 3.519E+009  hours   (1.466E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00501         0.545        1000       
   Water     10.4            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  1.9             1.3e+004     0          
     Persistence Time: 2.32e+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

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

More details:

Search ChemSpider:

Search Google: