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ChemSpider 2D Image | (3S)-3-{2-[4-(3,4-Dimethylphenyl)-1-piperazinyl]ethyl}-1-isoindolinone | C22H27N3O

(3S)-3-{2-[4-(3,4-Dimethylphenyl)-1-piperazinyl]ethyl}-1-isoindolinone

  • Molecular FormulaC22H27N3O
  • Average mass349.469 Da
  • Monoisotopic mass349.215424 Da
  • ChemSpider ID7974232

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-{2-[4-(3,4-Dimethylphenyl)-1-piperazinyl]ethyl}-1-isoindolinon [German] [ACD/IUPAC Name]
(3S)-3-{2-[4-(3,4-Dimethylphenyl)-1-piperazinyl]ethyl}-1-isoindolinone [ACD/IUPAC Name]
(3S)-3-{2-[4-(3,4-Diméthylphényl)-1-pipérazinyl]éthyl}-1-isoindolinone [French] [ACD/IUPAC Name]
(3S)-3-{2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
1H-Isoindol-1-one, 3-[2-[4-(3,4-dimethylphenyl)-1-piperazinyl]ethyl]-2,3-dihydro-, (3S)- [ACD/Index Name]
(S)-3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one (PD-18126)
CHEMBL37170
PD-172938
PD-18126

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.8±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 27.19
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 113.35
ACD/KOC (pH 7.4): 874.58
Polar Surface Area: 36 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 310.0±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-011  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  2.07
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.064E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -13.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4901
   Biowin2 (Non-Linear Model)     :   0.0721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0622
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6880
 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):  6.91E-007 Pa (5.18E-009 mm Hg)
  Log Koa (Koawin est  ): 17.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34 
       Octanol/air (Koa) model:  5.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.8666 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.136 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.059E+004
      Log Koc:  4.608 

 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 = 2.437 (BCF = 273.5)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.485E+011  hours   (3.535E+010 days)
    Half-Life from Model Lake : 9.256E+012  hours   (3.857E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       5.52e-007       0.771        1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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