ChemSpider 2D Image | Isoxuprine | C18H23NO3

Isoxuprine

  • Molecular FormulaC18H23NO3
  • Average mass301.380 Da
  • Monoisotopic mass301.167786 Da
  • ChemSpider ID3651

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

2-(3-Phenoxy-2-propylamino)-1-(phydroxyphenyl)-1-propanol
395-28-8 [RN]
4-(1-hydroxy-2-{[1-methyl-2-(phenyloxy)ethyl]amino}propyl)phenol
4-{1-hydroxy-2-[(1-methyl-2-phenoxyethyl)amino]propyl}phenol
4-{1-Hydroxy-2-[(1-phenoxy-2-propanyl)amino]propyl}phenol [ACD/IUPAC Name]
4-{1-Hydroxy-2-[(1-phenoxy-2-propanyl)amino]propyl}phenol [German] [ACD/IUPAC Name]
4-{1-Hydroxy-2-[(1-phénoxy-2-propanyl)amino]propyl}phénol [French] [ACD/IUPAC Name]
4-{1-Hydroxy-2-[(1-phenoxypropan-2-yl)amino]propyl}phenol
4-Hydroxy-a-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]benzenemethanol
Benzenemethanol, 4-hydroxy-α-(1-((1-methyl-2-phenoxyethyl)amino)ethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS196186 [DBID]
AIDS-196186 [DBID]
Prestwick0_000068 [DBID]
Prestwick1_000068 [DBID]
SPBio_002176 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2493 (estimated with error: 89) NIST Spectra mainlib_248017, replib_121152, replib_246794
      2314 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 395288; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2300 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 395288; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 395288; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      2330 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 395288; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 246.6±27.3 °C
Index of Refraction: 1.580
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 4.03
ACD/KOC (pH 7.4): 47.65
Polar Surface Area: 62 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 262.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-009  (Modified Grain method)
    MP  (exp database):  103 deg C
    Subcooled liquid VP: 2.84E-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):  4567
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -14.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2924
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2825
   Biowin6 (MITI Non-Linear Model):   0.1159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3324
 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):  3.79E-006 Pa (2.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.9219 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6711
      Log Koc:  3.827 

 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 = 0.462 (BCF = 2.896)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+013  hours   (6.165E+011 days)
    Half-Life from Model Lake : 1.614E+014  hours   (6.725E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       5.17e-009       1.14         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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