ChemSpider 2D Image | 4-[(R)-[(2S,5R)-2,5-Dimethyl-4-propyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide | C28H41N3O2

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

  • Molecular FormulaC28H41N3O2
  • Average mass451.644 Da
  • Monoisotopic mass451.319885 Da
  • ChemSpider ID171115

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

159860-31-8 [RN]
4-[(R)-[(2S,5R)-2,5-Dimethyl-4-propyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-[(R)-[(2S,5R)-2,5-Dimethyl-4-propyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide [ACD/IUPAC Name]
4-[(R)-[(2S,5R)-2,5-Diméthyl-4-propyl-1-pipérazinyl](3-méthoxyphényl)méthyl]-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(R)-[(2S,5R)-2,5-dimethyl-4-propyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethyl- [ACD/Index Name]
(4-[(AR)-A-((2S,5R)-4([2',3'-3H])-PROPYL-2,5-DIMETHYL-1-PIPERAZINYL)-3-METHOXYBENZYL]-N,N-DIETHYLBENZAMIDE)
4-[(R)-[(2S,5R)-2,5-dimethyl-4-propylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
4-[(αR)-α-((2S,5R)-4-PROPYL-2,5-DEMETHYL-1-PIPERAZINYL)-3-METHOXYBENZYL]-N,N-DIETHYLBENZAMIDE
4-[(αR)-α-((2S,5R)-4-PROPYL-2,5-DEMETHYL-1-PIPERAZINYL)-3-METHOXYBENZYL]-N,N-DIETHYLBENZAMIDE

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

NCGC00024937-01 [DBID]
SNC 121 [DBID]
Snc-121 [DBID]
Tocris-1008 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 566.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 11.87
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 112.62
ACD/KOC (pH 7.4): 591.68
Polar Surface Area: 36 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 437.1±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.1779
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.441E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -14.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4641
   Biowin2 (Non-Linear Model)     :   0.0516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5791  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1589
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9684
 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):  2.45E-007 Pa (1.84E-009 mm Hg)
  Log Koa (Koawin est  ): 19.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.2 
       Octanol/air (Koa) model:  5.15E+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 = 307.1856 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.070 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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 = 2.828 (BCF = 672.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.809E+013  hours   (1.17E+012 days)
    Half-Life from Model Lake : 3.064E+014  hours   (1.277E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       5.21e-008       0.836        1000       
   Water     3.49            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  6.44            3.89e+004    0          
     Persistence Time: 8.68e+003 hr

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