ChemSpider 2D Image | (3-Methoxyphenyl)(1-piperazinyl)methanone | C12H16N2O2

(3-Methoxyphenyl)(1-piperazinyl)methanone

  • Molecular FormulaC12H16N2O2
  • Average mass220.268 Da
  • Monoisotopic mass220.121185 Da
  • ChemSpider ID2931344

More details:

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

(3-Methoxyphenyl)(1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(3-Methoxyphenyl)(1-piperazinyl)methanone [ACD/IUPAC Name]
(3-Méthoxyphényl)(1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
(3-methoxyphenyl)(piperazin-1-yl)methanone
(3-Methoxy-phenyl)-piperazin-1-yl-methanone
100939-89-7 [RN]
Methanone, (3-methoxyphenyl)-1-piperazinyl- [ACD/Index Name]
(3-methoxyphenyl)-piperazin-1-ylmethanone
(3-Methoxyphenyl)piperazin-1-yl-methanone
[100939-89-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01829255 [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: 393.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.7±26.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 61.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): -2.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.97
    Polar Surface Area: 42 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 194.6±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-006  (Modified Grain method)
    Subcooled liquid VP: 6.96E-005 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):  1173
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0655e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -11.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1386
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8558  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5242
   Biowin6 (MITI Non-Linear Model):   0.3862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3178
 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):  0.00928 Pa (6.96E-005 mm Hg)
  Log Koa (Koawin est  ): 11.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6820 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.7
      Log Koc:  2.436 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+010  hours   (4.336E+008 days)
    Half-Life from Model Lake : 1.135E+011  hours   (4.73E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.17e-006       2.16         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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