ChemSpider 2D Image | Dapoxetine | C21H23NO

Dapoxetine

  • Molecular FormulaC21H23NO
  • Average mass305.413 Da
  • Monoisotopic mass305.177979 Da
  • ChemSpider ID64453

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(+)-N,N-Dimethyl-a-(2-(1-naphthalenyloxy)ethyl)benzenemethanamine
(1S)-N,N-Dimethyl-3-(1-naphthyloxy)-1-phenyl-1-propanamin [German] [ACD/IUPAC Name]
(1S)-N,N-Dimethyl-3-(1-naphthyloxy)-1-phenyl-1-propanamine [ACD/IUPAC Name]
(1s)-n,n-dimethyl-3-(1-naphthyloxy)-1-phenylpropan-1-amine
(1S)-N,N-Diméthyl-3-(1-naphtyloxy)-1-phényl-1-propanamine [French] [ACD/IUPAC Name]
(1S)-N,N-dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine
(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine
(S)-N,N-Dimethyl-a-(2-(1-naphthalenyloxy)ethyl)benzenemethanamine
119356-77-3 [RN]
Benzenemethanamine, N,N-dimethyl-α-[2-(1-naphthalenyloxy)ethyl]-, (αS)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6834 [DBID]
LY 210448 [DBID]
LY-210448 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 454.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 132.6±29.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 3.83
    ACD/KOC (pH 5.5): 15.81
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 173.55
    ACD/KOC (pH 7.4): 716.09
    Polar Surface Area: 12 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 282.3±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  5.414
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -7.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6569
   Biowin2 (Non-Linear Model)     :   0.6216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2333  (months      )
   Biowin4 (Primary Survey Model) :   3.2011  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1024
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0618
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.3759 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.136 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.905E+005
      Log Koc:  5.592 

 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 = 3.206 (BCF = 1606)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.651E+005  hours   (1.938E+004 days)
    Half-Life from Model Lake : 5.074E+006  hours   (2.114E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00664         0.838        1000       
   Water     6.86            1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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