ChemSpider 2D Image | Baratol | C22H25N3O

Baratol

  • Molecular FormulaC22H25N3O
  • Average mass347.453 Da
  • Monoisotopic mass347.199768 Da
  • ChemSpider ID31014

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

0Z802HMY7H
248-041-5 [EINECS]
254-136-2 [EINECS]
26844-12-2 [RN]
3-[2-(4-Benzamidopiperidino)ethyl]indole
3064
Baratol [Wiki]
Benzamide, N-(1-(2-(1H-indol-3-yl)ethyl)-4-piperidinyl)-
Benzamide, N-[1-[2-(1H-indol-3-yl)ethyl]-4-piperidinyl]- [ACD/Index Name]
Doralese
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WY 21901 [DBID]
BRN 0494035 [DBID]
Maybridge3_004972 [DBID]
Wy-21901 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.7±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.18
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 9.01
ACD/KOC (pH 7.4): 67.94
Polar Surface Area: 48 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 286.9±5.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-012  (Modified Grain method)
    Subcooled liquid VP: 7.48E-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):  5.385
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.912E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -14.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7698
   Biowin2 (Non-Linear Model)     :   0.7149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0695  (months      )
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1125
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0792
 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):  9.97E-008 Pa (7.48E-010 mm Hg)
  Log Koa (Koawin est  ): 18.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.1 
       Octanol/air (Koa) model:  5.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.3381 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.966 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.355E+005
      Log Koc:  5.729 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.492E+013  hours   (1.038E+012 days)
    Half-Life from Model Lake : 2.718E+014  hours   (1.133E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       4.01e-007       0.799        1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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