ChemSpider 2D Image | 1-(4-Phenoxybutyl)piperazine | C14H22N2O

1-(4-Phenoxybutyl)piperazine

  • Molecular FormulaC14H22N2O
  • Average mass234.337 Da
  • Monoisotopic mass234.173218 Da
  • ChemSpider ID362441

More details:






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

1-(4-Phenoxybutyl)piperazin [German] [ACD/IUPAC Name]
1-(4-Phenoxybutyl)piperazine [ACD/IUPAC Name]
1-(4-Phénoxybutyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(4-phenoxybutyl)- [ACD/Index Name]
(4-piperazinylbutoxy)benzene
[4-(Piperazin-1-yl)butoxy]benzene
1 - (4 - Phenoxybutyl) - piperazine
1-(4-Phenoxybut-1-yl)piperazine
1-(4-Phenoxybut-1-yl)piperazine 97%
1-(4-Phenoxybut-1-yl)piperazine|[4-(Piperazin-1-yl)butoxy]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC22159 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 363.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.6±23.7 °C
Index of Refraction: 1.516
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.80
Polar Surface Area: 25 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 232.5±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000186 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):  4482
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-011  atm-m3/mole
   Group Method:   2.18E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -8.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8446
   Biowin2 (Non-Linear Model)     :   0.9318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.3151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5185
 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):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 10.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.57 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3659 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7114
      Log Koc:  3.852 

 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 = 0.938 (BCF = 8.664)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.111E+007  hours   (1.713E+006 days)
    Half-Life from Model Lake : 4.485E+008  hours   (1.869E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0002          1.19         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0947          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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