ChemSpider 2D Image | 2-{1-[2-(4-benzhydrylpiperazino)-2-oxoethyl]cyclopentyl}acetic acid | C26H32N2O3

2-{1-[2-(4-benzhydrylpiperazino)-2-oxoethyl]cyclopentyl}acetic acid

  • Molecular FormulaC26H32N2O3
  • Average mass420.544 Da
  • Monoisotopic mass420.241302 Da
  • ChemSpider ID2088119

More details:

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

(1-{2-[4-(Diphenylmethyl)-1-piperazinyl]-2-oxoethyl}cyclopentyl)acetic acid [ACD/IUPAC Name]
(1-{2-[4-(Diphenylmethyl)-1-piperazinyl]-2-oxoethyl}cyclopentyl)essigsäure [German] [ACD/IUPAC Name]
(1-{2-[4-(Diphenylmethyl)piperazin-1-Yl]-2-Oxoethyl}cyclopentyl)acetic Acid
{1-[2-(4-Benzhydryl-piperazin-1-yl)-2-oxo-ethyl]-cyclopentyl}-acetic acid
2-{1-[2-(4-benzhydrylpiperazino)-2-oxoethyl]cyclopentyl}acetic acid
Acide (1-{2-[4-(diphénylméthyl)-1-pipérazinyl]-2-oxoéthyl}cyclopentyl)acétique [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, 1-[2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]
(1-[2-(4-BENZHYDRYL-PIPERAZIN-1-YL)-2-OXO-ETHYL]-CYCLOPENTYL)-ACETIC ACID
2CJ

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

Cerep_002157 [DBID]
Maybridge4_001379 [DBID]
ZINC04228962 [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: 600.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 35.90
ACD/KOC (pH 5.5): 229.82
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.96
Polar Surface Area: 61 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 357.3±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):  605.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-014  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  0.3838
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.446E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -16.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6972
   Biowin2 (Non-Linear Model)     :   0.5058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1573  (months      )
   Biowin4 (Primary Survey Model) :   3.4003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0806
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3471
 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):  7.19E-009 Pa (5.39E-011 mm Hg)
  Log Koa (Koawin est  ): 20.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  417 
       Octanol/air (Koa) model:  8.63E+007 
   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 = 144.9429 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.81E+005
      Log Koc:  5.449 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.561E+014  hours   (2.734E+013 days)
    Half-Life from Model Lake : 7.158E+015  hours   (2.982E+014 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       3.53e-007       1.77         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.42            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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