ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2,2-dimethylpiperazine | C13H20N2O

1-(4-Methoxyphenyl)-2,2-dimethylpiperazine

  • Molecular FormulaC13H20N2O
  • Average mass220.311 Da
  • Monoisotopic mass220.157562 Da
  • ChemSpider ID12928335

More details:

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

1-(4-Methoxyphenyl)-2,2-dimethylpiperazin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2,2-dimethylpiperazine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-2,2-diméthylpipérazine [French] [ACD/IUPAC Name]
893748-41-9 [RN]
Piperazine, 1-(4-methoxyphenyl)-2,2-dimethyl- [ACD/Index Name]
[893748-41-9] [RN]
1-(2,2-dimethylpiperazinyl)-4-methoxybenzene
1-(4-Methoxy-phenyl)-2,2-dimethyl-piperazine
4-Benzylmorpholine [ACD/IUPAC Name]
FS-2324

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

MFCD06803845 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 348.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.7±23.7 °C
    Index of Refraction: 1.510
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): -0.99
    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): 10.87
    Polar Surface Area: 25 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 220.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000636 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):  6247
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5392
   Biowin2 (Non-Linear Model)     :   0.3301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2117  (months      )
   Biowin4 (Primary Survey Model) :   3.2088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.1204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1982
 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):  0.0848 Pa (0.000636 mm Hg)
  Log Koa (Koawin est  ): 9.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-005 
       Octanol/air (Koa) model:  0.000571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.0437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.9872 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  581.7
      Log Koc:  2.765 

 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 = 0.876 (BCF = 7.509)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.365E+005  hours   (3.069E+004 days)
    Half-Life from Model Lake : 8.034E+006  hours   (3.348E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.0071          1.15         1000       
   Water     23.1            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0969          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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