ChemSpider 2D Image | (2R)-N-(Diphenylmethyl)-3-(4-ethoxyphenoxy)-2-hydroxy-N-methyl-1-propanaminium | C25H30NO3

(2R)-N-(Diphenylmethyl)-3-(4-ethoxyphenoxy)-2-hydroxy-N-methyl-1-propanaminium

  • Molecular FormulaC25H30NO3
  • Average mass392.510 Da
  • Monoisotopic mass392.222015 Da
  • ChemSpider ID1902148

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-N-(Diphenylmethyl)-3-(4-ethoxyphenoxy)-2-hydroxy-N-methyl-1-propanaminium [ACD/IUPAC Name]
(2R)-N-(Diphenylmethyl)-3-(4-ethoxyphenoxy)-2-hydroxy-N-methyl-1-propanaminium [German] [ACD/IUPAC Name]
(2R)-N-(Diphénylméthyl)-3-(4-éthoxyphénoxy)-2-hydroxy-N-méthyl-1-propanaminium [French] [ACD/IUPAC Name]
Benzenemethanaminium, N-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-N-methyl-α-phenyl- [ACD/Index Name]

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

ZINC03436530 [DBID]

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

Density:
Boiling Point: 539.3±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: 280.0±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 134.39
ACD/KOC (pH 5.5): 513.51
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1959.23
ACD/KOC (pH 7.4): 7486.17
Polar Surface Area: 43 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-012  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  3.852
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.253E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0346
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1669  (months      )
   Biowin4 (Primary Survey Model) :   3.2883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8636
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 17.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  5.04E+004 
   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 = 147.4377 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.532E+004
      Log Koc:  4.979 

 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 = 2.221 (BCF = 166.4)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.224E+011  hours   (9.265E+009 days)
    Half-Life from Model Lake : 2.426E+012  hours   (1.011E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000115        1.74         1000       
   Water     7.35            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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