ChemSpider 2D Image | 1-benzyl-4-(9H-xanthene-9-carbonyl)piperazine | C25H24N2O2

1-benzyl-4-(9H-xanthene-9-carbonyl)piperazine

  • Molecular FormulaC25H24N2O2
  • Average mass384.470 Da
  • Monoisotopic mass384.183777 Da
  • ChemSpider ID871412

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

(4-Benzyl-1-piperazinyl)(9H-xanthen-9-yl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl)(9H-xanthen-9-yl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl)(9H-xanthén-9-yl)méthanone [French] [ACD/IUPAC Name]
(4-benzylpiperazin-1-yl)(9H-xanthen-9-yl)methanone
1-benzyl-4-(9H-xanthene-9-carbonyl)piperazine
Methanone, [4-(phenylmethyl)-1-piperazinyl]-9H-xanthen-9-yl- [ACD/Index Name]
(4-benzylpiperazin-1-yl)-(9H-xanthen-9-yl)methanone
(4-benzylpiperazino)(9H-xanthen-9-yl)methanone
19178-66-6 [RN]
1-benzyl-4-(9H-xanthen-9-ylcarbonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12384145 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 547.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.7±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 112.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 376.24
    ACD/KOC (pH 5.5): 1860.50
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 940.67
    ACD/KOC (pH 7.4): 4651.56
    Polar Surface Area: 33 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 311.3±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  0.04768
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.873E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -13.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8841
   Biowin2 (Non-Linear Model)     :   0.9335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9295  (months      )
   Biowin4 (Primary Survey Model) :   3.2239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0744
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2198
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  2.02E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6168 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.179E+006
      Log Koc:  6.791 

 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 = 2.720 (BCF = 525.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+012  hours   (5.855E+010 days)
    Half-Life from Model Lake : 1.533E+013  hours   (6.387E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       9.28e-007       1.85         1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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