ChemSpider 2D Image | 4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-6-isopropyl-2H-chromen-2-one | C30H32N2O2

4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-6-isopropyl-2H-chromen-2-one

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID1436310

More details:

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

2H-1-Benzopyran-2-one, 4-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-6-(1-methylethyl)- [ACD/Index Name]
4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-6-isopropyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-6-isopropyl-2H-chromen-2-one [ACD/IUPAC Name]
4-{[4-(Diphénylméthyl)-1-pipérazinyl]méthyl}-6-isopropyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-{[4-(Diphenylmethyl)piperazin-1-yl]methyl}-6-isopropyl-2H-chromen-2-one
4-(4-Benzhydryl-piperazin-1-ylmethyl)-6-isopropyl-chromen-2-one
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-propan-2-ylchromen-2-one
4-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-6-(propan-2-yl)-2H-chromen-2-one
4-{[4-(diphenylmethyl)piperazinyl]methyl}-6-(methylethyl)chromen-2-one
850157-22-1 [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: 589.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.1±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 135.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 363.63
    ACD/KOC (pH 5.5): 1051.18
    ACD/LogD (pH 7.4): 5.22
    ACD/BCF (pH 7.4): 5242.35
    ACD/KOC (pH 7.4): 15154.55
    Polar Surface Area: 33 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 389.5±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.219
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11329 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 :   1.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -12.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6066
   Biowin2 (Non-Linear Model)     :   0.5965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7988  (months      )
   Biowin4 (Primary Survey Model) :   2.7890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2376
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6810
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 17.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  1.35E+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 = 246.6002 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   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    :  2.429E+007
      Log Koc:  7.385 

 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 = 3.650 (BCF = 4465)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.259E+010  hours   (2.608E+009 days)
    Half-Life from Model Lake : 6.828E+011  hours   (2.845E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.000693        0.686        1000       
   Water     3.54            1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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