ChemSpider 2D Image | (2R)-2-Hydroxy-N-isopropyl-3-(1-naphthyloxy)-1-propanaminium | C16H22NO2

(2R)-2-Hydroxy-N-isopropyl-3-(1-naphthyloxy)-1-propanaminium

  • Molecular FormulaC16H22NO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5294318

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Hydroxy-N-isopropyl-3-(1-naphthyloxy)-1-propanaminium [German] [ACD/IUPAC Name]
(2R)-2-Hydroxy-N-isopropyl-3-(1-naphthyloxy)-1-propanaminium [ACD/IUPAC Name]
(2R)-2-Hydroxy-N-isopropyl-3-(1-naphtyloxy)-1-propanaminium [French] [ACD/IUPAC Name]
2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, conjugate acid, (2R)- [ACD/Index Name]
(R)-propranolol

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

ZINC00020240 [DBID]

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

No predicted properties have been calculated for this compound.

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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