ChemSpider 2D Image | DPI-221 | C31H38FN3O

DPI-221

  • Molecular FormulaC31H38FN3O
  • Average mass487.651 Da
  • Monoisotopic mass487.299896 Da
  • ChemSpider ID8067312

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Benzamide, N,N-diethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]phenylmethyl]- [ACD/Index Name]
DPI-221 [Wiki]
N,N-Diethyl-4-[(S)-[(2S,5R)-4-(3-fluorbenzyl)-2,5-dimethyl-1-piperazinyl](phenyl)methyl]benzamid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-[(S)-[(2S,5R)-4-(3-fluorobenzyl)-2,5-dimethyl-1-piperazinyl](phenyl)methyl]benzamide [ACD/IUPAC Name]
N,N-Diéthyl-4-[(S)-[(2S,5R)-4-(3-fluorobenzyl)-2,5-diméthyl-1-pipérazinyl](phényl)méthyl]benzamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 589.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.3±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 87.68
ACD/KOC (pH 5.5): 334.79
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1782.87
ACD/KOC (pH 7.4): 6807.24
Polar Surface Area: 27 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 441.5±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.01994
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.690E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -14.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3669
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1728  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5581
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3056
 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):  3.13E-008 Pa (2.35E-010 mm Hg)
  Log Koa (Koawin est  ): 20.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.7 
       Octanol/air (Koa) model:  4.03E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.7195 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.313 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.836E+007
      Log Koc:  7.684 

 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 = 3.478 (BCF = 3009)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.224E+013  hours   (1.343E+012 days)
    Half-Life from Model Lake : 3.517E+014  hours   (1.466E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       3.21e-007       0.977        1000       
   Water     2.1             4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  25.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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