ChemSpider 2D Image | Indopanolol | C20H23ClN2O3

Indopanolol

  • Molecular FormulaC20H23ClN2O3
  • Average mass374.861 Da
  • Monoisotopic mass374.139709 Da
  • ChemSpider ID14462949

More details:






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

( -)-1-((3-Chlor-2-methyl-4-indolyl)oxy)-3-((2-phenoxyethyl)amino)-2-propanol
(±)-1-((3-chloro-2-methyl-1H-indol-4-yl)oxy)-3-((2-(phenyloxy)ethyl)amino)propan-2-ol
1-[(3-Chlor-2-methyl-1H-indol-4-yl)oxy]-3-[(2-phenoxyethyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-[(3-Chloro-2-methyl-1H-indol-4-yl)oxy]-3-[(2-phenoxyethyl)amino]-2-propanol [ACD/IUPAC Name]
1-[(3-Chloro-2-méthyl-1H-indol-4-yl)oxy]-3-[(2-phénoxyéthyl)amino]-2-propanol [French] [ACD/IUPAC Name]
2JQ3661CAD
2-Propanol, 1-[(3-chloro-2-methyl-1H-indol-4-yl)oxy]-3-[(2-phenoxyethyl)amino]- [ACD/Index Name]
5263
69907-17-1 [RN]
Indopanolol [INN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 598.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 316.0±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 13.68
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 141.21
ACD/KOC (pH 7.4): 602.74
Polar Surface Area: 67 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 295.2±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-013  (Modified Grain method)
    Subcooled liquid VP: 4.47E-011 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):  45.8
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-018  atm-m3/mole
   Group Method:   5.87E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -15.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1458
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1795  (months      )
   Biowin4 (Primary Survey Model) :   3.4049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4422
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1210
 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):  5.96E-009 Pa (4.47E-011 mm Hg)
  Log Koa (Koawin est  ): 19.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  503 
       Octanol/air (Koa) model:  5.31E+006 
   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 = 350.1540 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.993 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    :  1.97E+004
      Log Koc:  4.295 

 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 = 1.344 (BCF = 22.08)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.931E+013  hours   (8.046E+011 days)
    Half-Life from Model Lake : 2.107E+014  hours   (8.778E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       8.21e-006       0.733        1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form