ChemSpider 2D Image | (3,4-Dimethylphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone | C21H26N2O

(3,4-Dimethylphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID773136

More details:

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

(3,4-Dimethylphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(3,4-Dimethylphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3,4-Diméthylphényl)[4-(2,3-diméthylphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (3,4-dimethylphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
(3,4-dimethylphenyl)[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
(3,4-dimethylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
(3,4-Dimethyl-phenyl)-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-methanone
1-(3,4-dimethylbenzoyl)-4-(2,3-dimethylphenyl)piperazine
3,4-dimethylphenyl 4-(2,3-dimethylphenyl)piperazinyl ketone
349618-83-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00456800 [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: 517.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 226.4±22.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1004.66
    ACD/KOC (pH 5.5): 4885.85
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1016.81
    ACD/KOC (pH 7.4): 4944.96
    Polar Surface Area: 24 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 294.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-009  (Modified Grain method)
    Subcooled liquid VP: 4.43E-007 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):  0.9982
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1824 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.507E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8176
   Biowin2 (Non-Linear Model)     :   0.7697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8782  (months      )
   Biowin4 (Primary Survey Model) :   3.0258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0887
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3464
 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):  5.91E-005 Pa (4.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.3324 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.77E+004
      Log Koc:  4.248 

 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 = 2.868 (BCF = 738.7)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.735E+007  hours   (4.056E+006 days)
    Half-Life from Model Lake : 1.062E+009  hours   (4.425E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000164        1.04         1000       
   Water     7.39            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.85            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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