ChemSpider 2D Image | (S)-practolol | C14H22N2O3

(S)-practolol

  • Molecular FormulaC14H22N2O3
  • Average mass266.336 Da
  • Monoisotopic mass266.163055 Da
  • ChemSpider ID391603

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-practolol
37936-65-5 [RN]
Acetamide, N-[4-[(2S)-2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]- [ACD/Index Name]
N-{4-[(2S)-2-Hydroxy-3-(isopropylamino)propoxy]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(2S)-2-Hydroxy-3-(isopropylamino)propoxy]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(2S)-2-Hydroxy-3-(isopropylamino)propoxy]phényl}acétamide [French] [ACD/IUPAC Name]
229-712-1 [EINECS]
6673-35-4 [RN]
ACETAMIDE, N-[4-[2-HYDROXY-3-[(1-METHYLETHYL)AMINO]PROPOXY]PHENYL]-,(S)-
D05587
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

520384CS0Q [DBID]
C11696 [DBID]
NCGC00016677-01 [DBID]
NCGC00024810-01 [DBID]
Tocris-0831 [DBID]
UNII:520384CS0Q [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 252.3±27.3 °C
Index of Refraction: 1.552
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 236.1±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) =  0.53
    Log Kow (Exper. database match) =  0.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    MP  (exp database):  134-136 deg C
    Subcooled liquid VP: 1.71E-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):  4053
       log Kow used: 0.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1984e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (exp database)
  Log Kaw used:  -15.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2754
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9187  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4676
   Biowin6 (MITI Non-Linear Model):   0.2618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1439
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 16.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  3.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8321 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.75
      Log Koc:  1.394 

 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: 0.79 (expkow database)

 Volatilization from Water:
    Henry LC:  9.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.021E+014  hours   (4.253E+012 days)
    Half-Life from Model Lake : 1.114E+015  hours   (4.64E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.59e-009       2.12         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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