ChemSpider 2D Image | Mindodilol | C23H28N2O3

Mindodilol

  • Molecular FormulaC23H28N2O3
  • Average mass380.480 Da
  • Monoisotopic mass380.209991 Da
  • ChemSpider ID62121

More details:

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

(±)-a-((Indol-4-yloxy)methyl)-4-(phenoxymethyl)-1-piperidineethanol
(±)-α-((Indol-4-yloxy)methyl)-4-(phenoxymethyl)-1-piperidineethanol
1-(1H-Indol-4-yloxy)-3-[4-(phenoxymethyl)-1-piperidinyl]-2-propanol [ACD/IUPAC Name]
1-(1H-Indol-4-yloxy)-3-[4-(phenoxymethyl)-1-piperidinyl]-2-propanol [German] [ACD/IUPAC Name]
1-(1H-Indol-4-yloxy)-3-[4-(phénoxyméthyl)-1-pipéridinyl]-2-propanol [French] [ACD/IUPAC Name]
1-(1H-Indol-4-yloxy)-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
1-Piperidineethanol, α-((1H-indol-4-yloxy)methyl)-4-(phenoxymethyl)-
1-Piperidineethanol, α-[(1H-indol-4-yloxy)methyl]-4-(phenoxymethyl)- [ACD/Index Name]
5VI1D4HYXC
70260-53-6 [RN]
More...

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

5590 [DBID]
01M7061203 [DBID]
BM 12434 [DBID]
UG01LSF0OR [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.7±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 7.64
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 62.49
ACD/KOC (pH 7.4): 367.38
Polar Surface Area: 58 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 319.8±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  23.14
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-018  atm-m3/mole
   Group Method:   1.17E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -15.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.9425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1693  (months      )
   Biowin4 (Primary Survey Model) :   3.2994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3181
   Biowin6 (MITI Non-Linear Model):   0.0800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0146
 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):  2.35E-009 Pa (1.76E-011 mm Hg)
  Log Koa (Koawin est  ): 19.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+003 
       Octanol/air (Koa) model:  3.91E+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 = 357.0830 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.567 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    :  5.891E+004
      Log Koc:  4.770 

 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 = 1.580 (BCF = 38.05)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.761E+012  hours   (4.067E+011 days)
    Half-Life from Model Lake : 1.065E+014  hours   (4.437E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       4.18e-005       0.719        1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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