ChemSpider 2D Image | Ecastolol | C26H33N3O6

Ecastolol

  • Molecular FormulaC26H33N3O6
  • Average mass483.557 Da
  • Monoisotopic mass483.236938 Da
  • ChemSpider ID181003

More details:

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

(±)-4'-(3-((3,4-dimethoxyphenethyl)amino)-2-hydroxypropoxy)-3'-(5-isoxazolyl)butyranilide
(±)-N-(4-(3-((2-(3,4-dimethoxyphenyl)ethyl)amino)-2-hydroxypropoxy)-3-isoxazol-5-ylphenyl)butanamide
77695-52-4 [RN]
Butanamide, N-[4-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropoxy]-3-(5-isoxazolyl)phenyl]- [ACD/Index Name]
Ecastolol [INN]
Ecastolol, (R)-
Ecastolol, (S)-
EEB95DS30P
N-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-hydroxypropoxy)-3-(1,2-oxazol-5-yl)phenyl]butanamid [German] [ACD/IUPAC Name]
N-[4-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-hydroxypropoxy)-3-(1,2-oxazol-5-yl)phenyl]butanamide [ACD/IUPAC Name]
More...

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

5994 [DBID]
5875915B5K [DBID]
LDW95V8PGG [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: 732.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.8±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 132.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.14
Polar Surface Area: 115 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 402.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-018  (Modified Grain method)
    Subcooled liquid VP: 9.65E-016 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):  11.86
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.687E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -21.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4904
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0115  (months      )
   Biowin4 (Primary Survey Model) :   3.6911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3880
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0475
 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):  1.29E-013 Pa (9.65E-016 mm Hg)
  Log Koa (Koawin est  ): 24.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+007 
       Octanol/air (Koa) model:  3.43E+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 = 189.9565 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   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    :  1.091E+005
      Log Koc:  5.038 

 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 = 0.351 (BCF = 2.242)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.533E+020  hours   (1.889E+019 days)
    Half-Life from Model Lake : 4.946E+021  hours   (2.061E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       3.64e-008       1.35         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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