ChemSpider 2D Image | 1-[4-(Diphenylmethyl)-1-piperazinyl]-4-[(2-methyl-1H-indol-4-yl)oxy]-2-butanol | C30H35N3O2

1-[4-(Diphenylmethyl)-1-piperazinyl]-4-[(2-methyl-1H-indol-4-yl)oxy]-2-butanol

  • Molecular FormulaC30H35N3O2
  • Average mass469.618 Da
  • Monoisotopic mass469.272919 Da
  • ChemSpider ID114586

More details:






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

1-[4-(Diphenylmethyl)-1-piperazinyl]-4-[(2-methyl-1H-indol-4-yl)oxy]-2-butanol [ACD/IUPAC Name]
1-[4-(Diphenylmethyl)-1-piperazinyl]-4-[(2-methyl-1H-indol-4-yl)oxy]-2-butanol [German] [ACD/IUPAC Name]
1-[4-(Diphénylméthyl)-1-pipérazinyl]-4-[(2-méthyl-1H-indol-4-yl)oxy]-2-butanol [French] [ACD/IUPAC Name]
1-Piperazineethanol, 4-(diphenylmethyl)-α-(2-((2-methyl-1H-indol-4-yl)oxy)ethyl)-
1-Piperazineethanol, 4-(diphenylmethyl)-α-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]- [ACD/Index Name]
121146-42-7 [RN]
1-Piperazineethanol,4-(diphenylmethyl)-a-[2-[(2-methyl-1H-indol-4-yl)oxy]ethyl]-
2-Methyl-4-(3'-(4''-benzhydryl-1''-piperazinyl)-2'-hydroxypropoxy)-1H-indole
2-METHYL-4-(3'-(4'-BENZHYDRYL-1'-PIPERAZINYL)-2'-HYDROXYPROPOXY)-1H-INDOLE

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

Bdf 8784 [DBID]
Bdf-8784 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.4±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: 353.8±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 321.91
ACD/KOC (pH 5.5): 941.71
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 4950.73
ACD/KOC (pH 7.4): 14482.89
Polar Surface Area: 52 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 396.3±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-017  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.9988
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.431E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -18.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7149
   Biowin2 (Non-Linear Model)     :   0.3625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7228  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7420  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1751
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8091
 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):  2.73E-012 Pa (2.05E-014 mm Hg)
  Log Koa (Koawin est  ): 23.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+006 
       Octanol/air (Koa) model:  7.28E+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 = 434.2913 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.733 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    :  7.002E+006
      Log Koc:  6.845 

 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 = 2.308 (BCF = 203.4)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.734E+017  hours   (1.139E+016 days)
    Half-Life from Model Lake : 2.983E+018  hours   (1.243E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       5.85e-007       0.591        1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr




                    

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