ChemSpider 2D Image | 1-{4-[(2R)-2-Hydroxy-3-(5-quinolinyloxy)propyl]-1-piperazinyl}-2,2-diphenylethanone | C30H31N3O3

1-{4-[(2R)-2-Hydroxy-3-(5-quinolinyloxy)propyl]-1-piperazinyl}-2,2-diphenylethanone

  • Molecular FormulaC30H31N3O3
  • Average mass481.585 Da
  • Monoisotopic mass481.236542 Da
  • ChemSpider ID8520589

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{4-[(2R)-2-Hydroxy-3-(5-quinoléinyloxy)propyl]-1-pipérazinyl}-2,2-diphényléthanone [French] [ACD/IUPAC Name]
1-{4-[(2R)-2-Hydroxy-3-(5-quinolinyloxy)propyl]-1-piperazinyl}-2,2-diphenylethanone [ACD/IUPAC Name]
1-{4-[(2R)-2-hydroxy-3-(quinolin-5-yloxy)propyl]piperazin-1-yl}-2,2-diphenylethanone
1-{4-[(2R)-3-(5-Chinolinyloxy)-2-hydroxypropyl]-1-piperazinyl}-2,2-diphenylethanon [German] [ACD/IUPAC Name]
153653-33-9 [RN]
Ethanone, 1-[4-[(2R)-2-hydroxy-3-(5-quinolinyloxy)propyl]-1-piperazinyl]-2,2-diphenyl- [ACD/Index Name]
1-[4-[(2S)-2-hydroxy-3-(5-quinolyloxy)propyl]-1-piperazinyl]-2,2-di(phenyl)ethanone
1-[4-[(2S)-2-hydroxy-3-(5-quinolyloxy)propyl]piperazin-1-yl]-2,2-di(phenyl)ethanone
1-[4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-di(phenyl)ethanone
1-[4-[(2S)-2-hydroxy-3-quinolin-5-yloxy-propyl]piperazin-1-yl]-2,2-di(phenyl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K7126P56OO [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 720.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.7±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 141.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 602.95
ACD/KOC (pH 5.5): 2742.04
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1271.48
ACD/KOC (pH 7.4): 5782.30
Polar Surface Area: 66 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 392.1±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-018  (Modified Grain method)
    Subcooled liquid VP: 3.78E-015 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):  1.494
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -21.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1246
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8969  (months      )
   Biowin4 (Primary Survey Model) :   3.2182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0736
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2617
 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):  5.04E-013 Pa (3.78E-015 mm Hg)
  Log Koa (Koawin est  ): 25.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+006 
       Octanol/air (Koa) model:  3.16E+012 
   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 = 278.5313 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.649 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    :  2.71E+006
      Log Koc:  6.433 

 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 = 1.173 (BCF = 14.9)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.54E+020  hours   (1.475E+019 days)
    Half-Life from Model Lake : 3.861E+021  hours   (1.609E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       8.53e-009       0.922        1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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