ChemSpider 2D Image | (3,4-Dimethylphenyl)(4-phenyl-1-piperazinyl)methanone | C19H22N2O

(3,4-Dimethylphenyl)(4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID582571

More details:






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

(3,4-Dimethylphenyl)(4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(3,4-dimethylphenyl)-(4-phenyl-1-piperazinyl)methanone
(3,4-Dimethylphenyl)(4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(3,4-Diméthylphényl)(4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3,4-dimethylphenyl)(4-phenyl-1-piperazinyl)- [ACD/Index Name]
(3,4-dimethylphenyl)(4-phenylpiperazin-1-yl)methanone
(3,4-dimethylphenyl)-(4-phenylpiperazin-1-yl)methanone
(3,4-Dimethyl-phenyl)-(4-phenyl-piperazin-1-yl)-methanone
1-(3,4-dimethylbenzoyl)-4-phenylpiperazine
3,4-dimethylphenyl 4-phenylpiperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0000369.P001 [DBID]
CBMicro_000577 [DBID]
MLS000107661 [DBID]
SMR000103626 [DBID]
ZINC00029939 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 491.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 220.2±21.1 °C
Index of Refraction: 1.596
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.26
ACD/KOC (pH 5.5): 1487.51
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.34
ACD/KOC (pH 7.4): 1495.93
Polar Surface Area: 24 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 262.3±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-006 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):  12.55
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -9.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8497
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1119  (months      )
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1057
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5755
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 12.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  2.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.3034 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6475
      Log Koc:  3.811 

 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 = 2.026 (BCF = 106.1)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+008  hours   (4.73E+006 days)
    Half-Life from Model Lake : 1.238E+009  hours   (5.16E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       6.93e-005       1.29         1000       
   Water     9.14            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.87            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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