ChemSpider 2D Image | 1-[3-(4-Isopropoxyphenyl)-4-methylpentyl]-4-methylpiperazine | C20H34N2O

1-[3-(4-Isopropoxyphenyl)-4-methylpentyl]-4-methylpiperazine

  • Molecular FormulaC20H34N2O
  • Average mass318.497 Da
  • Monoisotopic mass318.267120 Da
  • ChemSpider ID17480508

More details:

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

1-[3-(4-Isopropoxyphenyl)-4-methylpentyl]-4-methylpiperazin [German] [ACD/IUPAC Name]
1-[3-(4-Isopropoxyphenyl)-4-methylpentyl]-4-methylpiperazine [ACD/IUPAC Name]
1-[3-(4-Isopropoxyphényl)-4-méthylpentyl]-4-méthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-methyl-4-[4-methyl-3-[4-(1-methylethoxy)phenyl]pentyl]- [ACD/Index Name]
1-methyl-4-[4-methyl-3-(4-propan-2-yloxyphenyl)pentyl]piperazine
1-methyl-4-{4-methyl-3-[4-(propan-2-yloxy)phenyl]pentyl}piperazine
903863-89-8 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 412.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 110.3±24.5 °C
    Index of Refraction: 1.506
    Molar Refractivity: 98.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 1.10
    ACD/KOC (pH 5.5): 7.73
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 57.85
    ACD/KOC (pH 7.4): 406.52
    Polar Surface Area: 16 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 331.4±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-006  (Modified Grain method)
    Subcooled liquid VP: 3.22E-005 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):  10.84
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-010  atm-m3/mole
   Group Method:   1.41E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -7.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3720
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8527  (months      )
   Biowin4 (Primary Survey Model) :   2.8208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1083
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7563
 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):  0.00429 Pa (3.22E-005 mm Hg)
  Log Koa (Koawin est  ): 12.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000699 
       Octanol/air (Koa) model:  0.697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0246 
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.7997 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.145E+005
      Log Koc:  5.059 

 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 = 2.865 (BCF = 732.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.411E+005  hours   (3.088E+004 days)
    Half-Life from Model Lake : 8.085E+006  hours   (3.369E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00509         1.11         1000       
   Water     8.08            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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