ChemSpider 2D Image | 1-[3-(2-Chlorophenoxy)propyl]piperazine | C13H19ClN2O

1-[3-(2-Chlorophenoxy)propyl]piperazine

  • Molecular FormulaC13H19ClN2O
  • Average mass254.756 Da
  • Monoisotopic mass254.118591 Da
  • ChemSpider ID1550177

More details:

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

1-[3-(2-Chlorophenoxy)propyl]piperazine [ACD/IUPAC Name]
1-[3-(2-Chlorophénoxy)propyl]pipérazine [French] [ACD/IUPAC Name]
1-[3-(2-Chlorphenoxy)propyl]piperazin [German] [ACD/IUPAC Name]
20383-86-2 [RN]
Piperazine, 1-[3-(2-chlorophenoxy)propyl]- [ACD/Index Name]
[20383-86-2] [RN]
1-(3-(2-chlorophenoxy)propyl)piperazine
1-[3-(2-Chloro-phenoxy)-propyl]-piperazine
1-chloro-2-(3-piperazinylpropoxy)benzene
2-chlorophenyl 3-(1-piperazinyl)propyl ether

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

BAS 06658423 [DBID]
ChemDiv2_001905 [DBID]
MFCD04308577 [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: 384.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 186.4±25.1 °C
    Index of Refraction: 1.530
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 1.07
    ACD/KOC (pH 7.4): 11.26
    Polar Surface Area: 25 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 228.0±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  2559
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-011  atm-m3/mole
   Group Method:   1.31E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -8.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5243
   Biowin2 (Non-Linear Model)     :   0.1841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1411  (months      )
   Biowin4 (Primary Survey Model) :   3.1472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3641
   Biowin6 (MITI Non-Linear Model):   0.1058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0695
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 11.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.0419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.7274 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6377
      Log Koc:  3.805 

 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 = 1.056 (BCF = 11.37)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.134E+007  hours   (2.972E+006 days)
    Half-Life from Model Lake : 7.782E+008  hours   (3.243E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       8.29e-005       1.29         1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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