ChemSpider 2D Image | Epanolol | C20H23N3O4

Epanolol

  • Molecular FormulaC20H23N3O4
  • Average mass369.414 Da
  • Monoisotopic mass369.168854 Da
  • ChemSpider ID65013

More details:

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

86880-51-5 [RN]
Benzeneacetamide, N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-4-hydroxy- [ACD/Index Name]
epanolol [Spanish] [INN]
Epanolol [BAN] [INN] [Wiki]
épanolol [French] [INN]
Epanolol, (R)-
Epanolol, (S)-
Epanololum [Latin] [INN]
ICI141292
N-(2-{[3-(2-Cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide [ACD/IUPAC Name]
More...

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

483WDA44PV [DBID]
C11773 [DBID]
ICI 141292 [DBID]
ICI-141292 [DBID]
V4SYT0J5SY [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 370.9±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.26
Polar Surface Area: 115 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 287.3±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) =  0.25
    Log Kow (Exper. database match) =  0.92
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    MP  (exp database):  118-120 deg C
    Subcooled liquid VP: 1.94E-013 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):  1597
       log Kow used: 0.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9864e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.061E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (exp database)
  Log Kaw used:  -23.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7038
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4223
   Biowin6 (MITI Non-Linear Model):   0.1157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1101
 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):  2.59E-011 Pa (1.94E-013 mm Hg)
  Log Koa (Koawin est  ): 24.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+005 
       Octanol/air (Koa) model:  2.99E+011 
   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 = 157.2393 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3233
      Log Koc:  3.510 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  1.67E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.738E+021  hours   (2.808E+020 days)
    Half-Life from Model Lake : 7.351E+022  hours   (3.063E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.25e-013       1.63         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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