ChemSpider 2D Image | Procaterol | C16H22N2O3

Procaterol

  • Molecular FormulaC16H22N2O3
  • Average mass290.358 Da
  • Monoisotopic mass290.163055 Da
  • ChemSpider ID599984
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

2(1H)-Quinolinone, 8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(1-methylethyl)amino]butyl]- [ACD/Index Name]
8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-2(1H)-chinolinon [German] [ACD/IUPAC Name]
8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
8-Hydroxy-5-[(1R,2S)-1-hydroxy-2-(isopropylamino)butyl]-2(1H)-quinolinone [ACD/IUPAC Name]
Procaterol
(±)-(1R,2S)-REL-8-HYDROXY-5-[1-HYDROXY-2-(ISOPROPYLAMINO)BUTYL]-QUINOLIN-2(1H)-ONE
[72332-33-3]
276-590-0 [EINECS]
72332-33-3 [RN]
8-hydroxy-5-[(1R,2S)-1-hydroxy-2-[(propan-2-yl)amino]butyl]-1,2-dihydroquinolin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00024999-01 [DBID]
Tocris-1102 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 280.1±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 82 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 243.7±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.8E-010 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):  2247
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4709e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.430E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -18.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2478
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2019
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1903
 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):  5.07E-008 Pa (3.8E-010 mm Hg)
  Log Koa (Koawin est  ): 19.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.2 
       Octanol/air (Koa) model:  1.97E+007 
   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 = 195.4029 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  354.8
      Log Koc:  2.550 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.852E+017  hours   (1.605E+016 days)
    Half-Life from Model Lake : 4.202E+018  hours   (1.751E+017 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       1.08e-010       1.19         1000       
   Water     41.4            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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