ChemSpider 2D Image | Toliprolol | C13H21NO2

Toliprolol

  • Molecular FormulaC13H21NO2
  • Average mass223.311 Da
  • Monoisotopic mass223.157227 Da
  • ChemSpider ID17050

More details:






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

1-(3-Methylphenoxy)-2-hydroxy-3-isopropylaminopropane
1-(3-Methylphenoxy)-3-(isopropylamino)-2-propanol
1-(3-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
1-(Isopropylamino)-3-(3-methylphenoxy)-2-propanol [ACD/IUPAC Name]
1-(Isopropylamino)-3-(3-methylphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-(Isopropylamino)-3-(3-méthylphénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-(Isopropylamino)-3-(3-methylphenoxy)propan-2-ol
1-[(1-Methylethyl)amino]-3-(3-methylphenoxy)-2-propanol
206-177-2 [EINECS]
220-905-6 [EINECS]
More...

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

ICI 45763 [DBID]
KO 592 [DBID]
BRN 1874722 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1776 (estimated with error: 89) NIST Spectra mainlib_188192
      1721 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 210 C; CAS no: 2933940; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Salt/Mix CASNO: 5711-18-2 (hydrochloride); Data type: Kovats RI; Authors: Marko, V., Retention indices of some .beta.-adrenolytics and their perfluoroacyl derivatives, Chem. Pap., 42(3), 1988, 375-380.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 359.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 171.2±25.1 °C
Index of Refraction: 1.513
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.22
Polar Surface Area: 41 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 219.3±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) =  1.97
    Log Kow (Exper. database match) =  1.93
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-006  (Modified Grain method)
    MP  (exp database):  76 deg C
    Subcooled liquid VP: 2.5E-005 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):  7567
       log Kow used: 1.93 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.192E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (exp database)
  Log Kaw used:  -9.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1404
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7571  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5101
   Biowin6 (MITI Non-Linear Model):   0.4030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1318
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  0.0566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.819 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7554 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174
      Log Koc:  2.241 

 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 = 0.136 (BCF = 1.368)
       log Kow used: 1.93 (expkow database)

 Volatilization from Water:
    Henry LC:  9.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.7E+007  hours   (4.042E+006 days)
    Half-Life from Model Lake : 1.058E+009  hours   (4.409E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000179        1.55         1000       
   Water     23.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.0774          3.24e+003    0          
     Persistence Time: 701 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form