ChemSpider 2D Image | Isoxaprolol | C19H26N2O3

Isoxaprolol

  • Molecular FormulaC19H26N2O3
  • Average mass330.421 Da
  • Monoisotopic mass330.194336 Da
  • ChemSpider ID4947811
  • Double-bond stereo - Double-bond stereo


More details:






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

((1,1-dimethylethyl)amino)-3-(2-(2-(3-methyl-5-isoxazolyl)ethenyl)phenoxy)-2-propanol
(±)-(E)-1-(tert-butylamino)-3-(o-(2-(3-methyl-5-isoxazolyl)vinyl)phenoxy)-2-propanol
(±)-1-(tert-butylamino)-3-(2-((E)-2-(3-methyl-5-isoxazolyl)vinyl)phenoxy)-2-propanol
(E)-((1,1-Dimethylethyl)amino)-3-(2-(2-(3-methyl-5-isoxazolyl)ethenyl)phenoxy)-2-propanol
0Y84EU1HAA
1-{2-[(E)-2-(3-Methyl-1,2-oxazol-5-yl)vinyl]phenoxy}-3-[(2-methyl-2-propanyl)amino]-2-propanol [German] [ACD/IUPAC Name]
1-{2-[(E)-2-(3-Methyl-1,2-oxazol-5-yl)vinyl]phenoxy}-3-[(2-methyl-2-propanyl)amino]-2-propanol [ACD/IUPAC Name]
1-{2-[(E)-2-(3-Méthyl-1,2-oxazol-5-yl)vinyl]phénoxy}-3-[(2-méthyl-2-propanyl)amino]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-((1,1-dimethylethyl)amino)-3-(2-(2-(3-methyl-5-isoxazolyl)ethenyl)phenoxy)-
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[2-[(E)-2-(3-methyl-5-isoxazolyl)ethenyl]phenoxy]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LU 27937 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.5±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 98.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.92
Polar Surface Area: 68 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 294.7±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-008 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):  160.7
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  880.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -12.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9054
   Biowin2 (Non-Linear Model)     :   0.8384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3307
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3586
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 16.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  3.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.6942 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 198.2942 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.647 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.731E+004
      Log Koc:  4.238 

 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 = 1.095 (BCF = 12.44)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.67E+011  hours   (1.529E+010 days)
    Half-Life from Model Lake : 4.004E+012  hours   (1.668E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.02e-006       0.833        1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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