ChemSpider 2D Image | 4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5,7,8-trimethyl-2H-chromen-2-one | C30H32N2O2

4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5,7,8-trimethyl-2H-chromen-2-one

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID1439691

More details:

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

2H-1-Benzopyran-2-one, 4-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-5,7,8-trimethyl- [ACD/Index Name]
4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5,7,8-trimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5,7,8-trimethyl-2H-chromen-2-one [ACD/IUPAC Name]
4-{[4-(Diphénylméthyl)-1-pipérazinyl]méthyl}-5,7,8-triméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-5,7,8-trimethyl-2H-chromen-2-one
4-(4-Benzhydryl-piperazin-1-ylmethyl)-5,7,8-trimethyl-chromen-2-one
4-[(4-benzhydrylpiperazin-1-yl)methyl]-5,7,8-trimethylchromen-2-one
4-[(4-benzhydrylpiperazino)methyl]-5,7,8-trimethyl-2H-chromen-2-one
4-{[4-(diphenylmethyl)piperazinyl]methyl}-5,7,8-trimethylchromen-2-one
850157-72-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 602.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 317.9±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 136.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 415.65
    ACD/KOC (pH 5.5): 1141.41
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6225.01
    ACD/KOC (pH 7.4): 17094.21
    Polar Surface Area: 33 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 388.3±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 8.06E-011 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):  0.1519
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071326 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 :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.860E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7159
   Biowin2 (Non-Linear Model)     :   0.8242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6491  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6519  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1207
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3650
 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):  1.07E-008 Pa (8.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  279 
       Octanol/air (Koa) model:  3.03E+005 
   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 = 257.3342 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.926 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  2.222E+007
      Log Koc:  7.347 

 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 = 3.793 (BCF = 6208)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.092E+010  hours   (3.788E+009 days)
    Half-Life from Model Lake : 9.918E+011  hours   (4.133E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.000271        0.667        1000       
   Water     1.44            4.32e+003    1000       
   Soil      62.5            8.64e+003    1000       
   Sediment  36.1            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

    Click to predict properties on the Chemicalize site


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