ChemSpider 2D Image | (2S)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-[(3-methyl-1H-indol-4-yl)oxy]-2-propanol | C29H33N3O2

(2S)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-[(3-methyl-1H-indol-4-yl)oxy]-2-propanol

  • Molecular FormulaC29H33N3O2
  • Average mass455.591 Da
  • Monoisotopic mass455.257263 Da
  • ChemSpider ID5426180

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-[(3-methyl-1H-indol-4-yl)oxy]-2-propanol [ACD/IUPAC Name]
(2S)-1-[4-(Diphenylmethyl)-1-piperazinyl]-3-[(3-methyl-1H-indol-4-yl)oxy]-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-[4-(Diphénylméthyl)-1-pipérazinyl]-3-[(3-méthyl-1H-indol-4-yl)oxy]-2-propanol [French] [ACD/IUPAC Name]
1-Piperazineethanol, 4-(diphenylmethyl)-α-[[(3-methyl-1H-indol-4-yl)oxy]methyl]-, (αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.6±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 138.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 68.31
ACD/KOC (pH 5.5): 337.41
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 825.51
ACD/KOC (pH 7.4): 4077.38
Polar Surface Area: 52 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 379.8±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-016  (Modified Grain method)
    Subcooled liquid VP: 4.78E-014 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):  3.22
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.992E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -18.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7216
   Biowin2 (Non-Linear Model)     :   0.4097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7538  (months      )
   Biowin4 (Primary Survey Model) :   2.7622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1828
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8351
 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):  6.37E-012 Pa (4.78E-014 mm Hg)
  Log Koa (Koawin est  ): 23.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+005 
       Octanol/air (Koa) model:  3.12E+010 
   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 = 430.2704 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.898 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    :  3.875E+006
      Log Koc:  6.588 

 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 = 1.930 (BCF = 85.14)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.571E+017  hours   (1.488E+016 days)
    Half-Life from Model Lake : 3.895E+018  hours   (1.623E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       5.48e-007       0.597        1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr

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