ChemSpider 2D Image | l-Propranolol | C16H21NO2

l-Propranolol

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID82653

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol
(-)-propranolol
(2S)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol [ACD/IUPAC Name]
(2S)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-(Isopropylamino)-3-(1-naphthyloxy)propan-2-ol
(2S)-1-(Isopropylamino)-3-(1-naphtyloxy)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol
(2S)-Propranolol
(S)-1-[(1-Methylethyl)amino]-3-(1-naphthalenyloxy)-2-propanol
(S)-propranolol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

74MLR03FLC [DBID]
01.09.4199 [DBID]
Bio2_000360 [DBID]
Bio2_000840 [DBID]
C11193 [DBID]
CAS-839971 [DBID]
KBio2_000380 [DBID]
KBio2_002948 [DBID]
KBio2_005516 [DBID]
KBio3_000739 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 434.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 216.8±24.6 °C
Index of Refraction: 1.581
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.25
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 10.90
Polar Surface Area: 41 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 237.2±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) =  2.60
    Log Kow (Exper. database match) =  3.48
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-008  (Modified Grain method)
    MP  (exp database):  96 deg C
    Subcooled liquid VP: 4.6E-007 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):  228
       log Kow used: 3.48 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1717.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (exp database)
  Log Kaw used:  -10.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0685
   Biowin2 (Non-Linear Model)     :   0.9782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7523  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3861
   Biowin6 (MITI Non-Linear Model):   0.2010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2173
 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):  6.13E-005 Pa (4.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0489 
       Octanol/air (Koa) model:  22.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.639 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.4810 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.884 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 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 = 1.330 (BCF = 21.36)
       log Kow used: 3.48 (expkow database)

 Volatilization from Water:
    Henry LC:  7.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+009  hours   (4.923E+007 days)
    Half-Life from Model Lake : 1.289E+010  hours   (5.371E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       2.52e-005       0.829        1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.689           3.24e+003    0          
     Persistence Time: 784 hr

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