ChemSpider 2D Image | (4-Butoxyphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone | C23H30N2O2

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

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID1620047

More details:






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

(4-Butoxyphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(4-Butoxyphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(4-Butoxyphényl)[4-(2,3-diméthylphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (4-butoxyphenyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
(4-butoxyphenyl)[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
(4-Butoxy-phenyl)-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-methanone
(4-BUTOXYPHENYL)-[4-(2,3-DIMETHYLPHENYL)PIPERAZIN-1-YL]METHANONE
1-(4-butoxybenzoyl)-4-(2,3-dimethylphenyl)piperazine
4-(2,3-dimethylphenyl)piperazinyl 4-butoxyphenyl ketone
MFCD01922141

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

BIM-0046745.P001 [DBID]
CBMicro_046805 [DBID]
ZINC02752559 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.8±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2841.86
ACD/KOC (pH 5.5): 10284.99
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2875.70
ACD/KOC (pH 7.4): 10407.48
Polar Surface Area: 33 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 335.9±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.81E-008 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):  0.2196
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9276
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1707  (months      )
   Biowin4 (Primary Survey Model) :   3.4455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2268
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8396
 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):  7.75E-006 Pa (5.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.4052 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.802 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.952E+004
      Log Koc:  4.470 

 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 = 3.222 (BCF = 1669)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.187E+008  hours   (3.828E+007 days)
    Half-Life from Model Lake : 1.002E+010  hours   (4.176E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       9.98e-005       0.993        1000       
   Water     5.81            1.44e+003    1000       
   Soil      72.6            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.61e+003 hr




                    

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