ChemSpider 2D Image | 4-[(S)-[(2R,5S)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide | C28H39N3O2

4-[(S)-[(2R,5S)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide

  • Molecular FormulaC28H39N3O2
  • Average mass449.628 Da
  • Monoisotopic mass449.304230 Da
  • ChemSpider ID352926
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

4-[(S)-[(2R,5S)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide
4-[(S)-[(2R,5S)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-[(S)-[(2R,5S)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide [ACD/IUPAC Name]
4-[(S)-[(2R,5S)-4-Allyl-2,5-diméthyl-1-pipérazinyl](3-méthoxyphényl)méthyl]-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(S)-[(2R,5S)-2,5-dimethyl-4-(2-propen-1-yl)-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethyl- [ACD/Index Name]
4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide

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

NCI60_038181 [DBID]
NSC707482 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 564.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.4±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 12.39
ACD/KOC (pH 5.5): 66.19
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 414.20
ACD/KOC (pH 7.4): 2212.74
Polar Surface Area: 36 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 432.2±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-009 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):  0.2396
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1054 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.716E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -14.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4650
   Biowin2 (Non-Linear Model)     :   0.0530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5836  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1841
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1354
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 19.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  5.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.1717 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.325 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.797E+006
      Log Koc:  6.255 

 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 = 2.723 (BCF = 528)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.762E+013  hours   (1.568E+012 days)
    Half-Life from Model Lake : 4.104E+014  hours   (1.71E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       3.73e-008       0.752        1000       
   Water     3.63            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  4.89            3.89e+004    0          
     Persistence Time: 8.52e+003 hr




                    

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