ChemSpider 2D Image | 1-[5-(2,6-Diisopropylphenoxy)pentyl]-4-methylpiperazine | C22H38N2O

1-[5-(2,6-Diisopropylphenoxy)pentyl]-4-methylpiperazine

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID1697318

More details:

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

1-[5-(2,6-Diisopropylphenoxy)pentyl]-4-methylpiperazin [German] [ACD/IUPAC Name]
1-[5-(2,6-Diisopropylphenoxy)pentyl]-4-methylpiperazine [ACD/IUPAC Name]
1-[5-(2,6-Diisopropylphénoxy)pentyl]-4-méthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[5-[2,6-bis(1-methylethyl)phenoxy]pentyl]-4-methyl- [ACD/Index Name]
1-[5-[2,6-DI(PROPAN-2-YL)PHENOXY]PENTYL]-4-METHYLPIPERAZINE
1-{5-[2,6-Di(propan-2-yl)phenoxy]pentyl}-4-methylpiperazine
6165-09-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 442.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 115.8±25.9 °C
Index of Refraction: 1.506
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 12.46
ACD/KOC (pH 5.5): 42.73
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 656.84
ACD/KOC (pH 7.4): 2252.75
Polar Surface Area: 16 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 364.2±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-007  (Modified Grain method)
    Subcooled liquid VP: 5.98E-006 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):  0.8276
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-010  atm-m3/mole
   Group Method:   1.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -7.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4133
   Biowin2 (Non-Linear Model)     :   0.0495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7159  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7118  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0399
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3326
 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):  0.000797 Pa (5.98E-006 mm Hg)
  Log Koa (Koawin est  ): 13.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  6.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.2289 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.058E+005
      Log Koc:  5.608 

 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 = 3.721 (BCF = 5257)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.561E+005  hours   (3.984E+004 days)
    Half-Life from Model Lake : 1.043E+007  hours   (4.346E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00121         1.09         1000       
   Water     1.66            4.32e+003    1000       
   Soil      62.9            8.64e+003    1000       
   Sediment  35.4            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

Click to predict properties on the Chemicalize site


Advertisement