ChemSpider 2D Image | 2,2-Dimethyl-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}propanamide | C23H29N3O2

2,2-Dimethyl-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}propanamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID904144

More details:

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

2,2-Dimethyl-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-{4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-{4-[4-(2-méthylbenzoyl)-1-pipérazinyl]phényl}propanamide [French] [ACD/IUPAC Name]
2,2-Dimethyl-N-{4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl}propanamide
Propanamide, 2,2-dimethyl-N-[4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
2,2-dimethyl-N-(4-{4-[(2-methylphenyl)carbonyl]piperazin-1-yl}phenyl)propanamide
2,2-Dimethyl-N-{4-[4-(2-methyl-benzoyl)-piperazin-1-yl]-phenyl}-propionamide

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

BAS 08206617 [DBID]
ZINC00738563 [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: 616.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.6±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 190.37
ACD/KOC (pH 5.5): 1460.28
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.44
ACD/KOC (pH 7.4): 1568.18
Polar Surface Area: 53 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 328.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-012  (Modified Grain method)
    Subcooled liquid VP: 8.21E-010 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):  4.533
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.230E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -11.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6527
   Biowin2 (Non-Linear Model)     :   0.4093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0065
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5627
 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):  1.09E-007 Pa (8.21E-010 mm Hg)
  Log Koa (Koawin est  ): 15.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.4 
       Octanol/air (Koa) model:  508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8213 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.428E+004
      Log Koc:  4.385 

 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 = 1.965 (BCF = 92.32)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.345E+010  hours   (1.394E+009 days)
    Half-Life from Model Lake : 3.649E+011  hours   (1.52E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000107        1.99         1000       
   Water     4.92            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.479           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

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