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ChemSpider 2D Image | N-[(1S,2R)-2-Hydroxy-1,2-diphenylethyl]-2-propanaminium | C17H22NO

N-[(1S,2R)-2-Hydroxy-1,2-diphenylethyl]-2-propanaminium

  • Molecular FormulaC17H22NO
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5296563

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzeneethanaminium, β-hydroxy-N-(1-methylethyl)-α-phenyl-, (αS,βR)- [ACD/Index Name]
N-[(1S,2R)-2-Hydroxy-1,2-diphenylethyl]-2-propanaminium [ACD/IUPAC Name]
N-[(1S,2R)-2-Hydroxy-1,2-diphenylethyl]-2-propanaminium [German] [ACD/IUPAC Name]
N-[(1S,2R)-2-Hydroxy-1,2-diphényléthyl]-2-propanaminium [French] [ACD/IUPAC Name]

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

ZINC00057004 [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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-006 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):  580.3
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1282.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -9.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1947
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1597
   Biowin6 (MITI Non-Linear Model):   0.0786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3694
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3118 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5467
      Log Koc:  3.738 

 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 = 0.984 (BCF = 9.635)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+008  hours   (4.205E+006 days)
    Half-Life from Model Lake : 1.101E+009  hours   (4.588E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000262        2.12         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.297           3.24e+003    0          
     Persistence Time: 774 hr

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