ChemSpider 2D Image | 1-Cyclopentyl-5-(4-methyl-1-piperazinyl)-1-phenyl-3-pentyn-1-ol | C21H30N2O

1-Cyclopentyl-5-(4-methyl-1-piperazinyl)-1-phenyl-3-pentyn-1-ol

  • Molecular FormulaC21H30N2O
  • Average mass326.476 Da
  • Monoisotopic mass326.235809 Da
  • ChemSpider ID565348

More details:

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

1-Cyclopentyl-5-(4-methyl-1-piperazinyl)-1-phenyl-3-pentin-1-ol [German] [ACD/IUPAC Name]
1-Cyclopentyl-5-(4-methyl-1-piperazinyl)-1-phenyl-3-pentyn-1-ol [ACD/IUPAC Name]
1-Cyclopentyl-5-(4-méthyl-1-pipérazinyl)-1-phényl-3-pentyn-1-ol [French] [ACD/IUPAC Name]
1-cyclopentyl-5-(4-methylpiperazin-1-yl)-1-phenylpent-3-yn-1-ol
1-Cyclopentyl-5-(4-methyl-piperazin-1-yl)-1-phenyl-pent-3-yn-1-ol
Benzenemethanol, α-cyclopentyl-α-[4-(4-methyl-1-piperazinyl)-2-butyn-1-yl]- [ACD/Index Name]

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

ChemDiv2_000499 [DBID]
EU-0070757 [DBID]
UNM000000541901 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 230.6±27.4 °C
Index of Refraction: 1.570
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 12.70
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 61.72
ACD/KOC (pH 7.4): 527.72
Polar Surface Area: 27 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 299.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-008 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):  139.7
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5512 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols
       Propargyl Amines
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -12.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1258
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7780  (months      )
   Biowin4 (Primary Survey Model) :   2.6521  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0506
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8551
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 15.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.4275 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.721E+004
      Log Koc:  4.571 

 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 = 1.821 (BCF = 66.21)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.617E+010  hours   (4.007E+009 days)
    Half-Life from Model Lake : 1.049E+012  hours   (4.372E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       2.74e-006       1.11         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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