ChemSpider 2D Image | 1-(3-Isobutoxybenzyl)piperazine | C15H24N2O

1-(3-Isobutoxybenzyl)piperazine

  • Molecular FormulaC15H24N2O
  • Average mass248.364 Da
  • Monoisotopic mass248.188858 Da
  • ChemSpider ID3602617

More details:






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

1-(3-Isobutoxybenzyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Isobutoxybenzyl)piperazine [ACD/IUPAC Name]
1-(3-Isobutoxybenzyl)pipérazine [French] [ACD/IUPAC Name]
1-[3-(2-methylpropoxy)benzyl]piperazine
Piperazine, 1-[[3-(2-methylpropoxy)phenyl]methyl]- [ACD/Index Name]
1-(3-Isobutoxy-benzyl)-piperazine
1-[[3-(2-methylpropoxy)phenyl]methyl]piperazine
1-{[3-(2-METHYLPROPOXY)PHENYL]METHYL}PIPERAZINE
3-(2-methylpropoxy)-1-(piperazinylmethyl)benzene
523981-42-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05189237 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 355.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.0±23.7 °C
Index of Refraction: 1.523
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.35
Polar Surface Area: 25 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 245.8±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  1479
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8923 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-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -8.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7098
   Biowin2 (Non-Linear Model)     :   0.6496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1726
   Biowin6 (MITI Non-Linear Model):   0.0587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0516
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 11.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.0444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.78 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.9890 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 1.303 (BCF = 20.07)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+007  hours   (7.133E+005 days)
    Half-Life from Model Lake : 1.868E+008  hours   (7.781E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000436        1.04         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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