ChemSpider 2D Image | (3,4-Dimethoxyphenyl)(4-p-tolylpiperazin-1-yl)methanone | C20H24N2O3

(3,4-Dimethoxyphenyl)(4-p-tolylpiperazin-1-yl)methanone

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID619024

More details:

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

(3,4-Dimethoxyphenyl)(4-p-tolylpiperazin-1-yl)methanone
(3,4-Dimethoxyphenyl)[4-(4-methylphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(3,4-Dimethoxyphenyl)[4-(4-methylphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3,4-Diméthoxyphényl)[4-(4-méthylphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (3,4-dimethoxyphenyl)[4-(4-methylphenyl)-1-piperazinyl]- [ACD/Index Name]
(3,4-Dimethoxy-phenyl)-(4-p-tolyl-piperazin-1-yl)-methanone
(3,4-dimethoxyphenyl)[4-(4-methylphenyl)piperazin-1-yl]methanone
3,4-dimethoxyphenyl 4-(4-methylphenyl)piperazinyl ketone

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

A2942/0123898 [DBID]
MLS000115817 [DBID]
SMR000092833 [DBID]
ZINC00099858 [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: 538.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.7±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.55
ACD/KOC (pH 5.5): 766.60
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.47
ACD/KOC (pH 7.4): 775.85
Polar Surface Area: 42 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 294.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  39.56
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9089
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9468  (months      )
   Biowin4 (Primary Survey Model) :   3.3597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3103
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1296
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  93.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.1955 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2026
      Log Koc:  3.307 

 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 = 1.331 (BCF = 21.42)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.844E+010  hours   (1.602E+009 days)
    Half-Life from Model Lake : 4.194E+011  hours   (1.747E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       9.81e-007       1.05         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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