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ChemSpider 2D Image | 4-Hydroxybenzoyl-1-methylpiperzine | C12H16N2O2

4-Hydroxybenzoyl-1-methylpiperzine

  • Molecular FormulaC12H16N2O2
  • Average mass220.268 Da
  • Monoisotopic mass220.121185 Da
  • ChemSpider ID3928013

More details:

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

(4-Hydroxyphenyl)(4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(4-Hydroxyphenyl)(4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(4-Hydroxyphényl)(4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
(4-Hydroxyphenyl)(4-methylpiperazin-1-yl)methanone
(4-Hydroxy-phenyl)-(4-methyl-piperazin-1-yl)-methanone
4-[(4-methyl-1-piperazinyl)carbonyl]phenol
4-Hydroxybenzoyl-1-methylpiperzine
85858-94-2 [RN]
Methanone, (4-hydroxyphenyl)(4-methyl-1-piperazinyl)- [ACD/Index Name]
MFCD01632235 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 401.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 196.9±27.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 61.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.99
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.25
    ACD/KOC (pH 7.4): 37.21
    Polar Surface Area: 44 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 184.0±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  8871
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -13.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7634
   Biowin2 (Non-Linear Model)     :   0.7787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2750
   Biowin6 (MITI Non-Linear Model):   0.1356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6673
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 13.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.5740 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  755
      Log Koc:  2.878 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.699E+012  hours   (1.124E+011 days)
    Half-Life from Model Lake : 2.944E+013  hours   (1.227E+012 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       4.84e-009       1.79         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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