ChemSpider 2D Image | N-[2-(3-Hydroxy-7-methoxy-1-naphthyl)ethyl]acetamide | C15H17NO3

N-[2-(3-Hydroxy-7-methoxy-1-naphthyl)ethyl]acetamide

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID8575782

More details:

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

Acetamide, N-[2-(3-hydroxy-7-methoxy-1-naphthalenyl)ethyl]- [ACD/Index Name]
N-(2-(3-hydroxy-7-methoxynaphthalen-1-yl)ethyl)acetamide
N-[2-(3-Hydroxy-7-methoxy-1-naphthyl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(3-Hydroxy-7-methoxy-1-naphthyl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(3-Hydroxy-7-méthoxy-1-naphtyl)éthyl]acétamide [French] [ACD/IUPAC Name]
166526-99-4 [RN]
3-Hydroxy agomelatine
3-Hydroxyagomelatine
N-[2-(3-hydroxy-7-methoxynaphthalen-1-yl)ethyl]acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 283.9±27.3 °C
Index of Refraction: 1.606
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.39
ACD/KOC (pH 5.5): 525.73
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.23
ACD/KOC (pH 7.4): 523.74
Polar Surface Area: 59 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 217.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-010  (Modified Grain method)
    Subcooled liquid VP: 4.8E-008 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):  902.5
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2071.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1366
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3624
   Biowin6 (MITI Non-Linear Model):   0.2110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2051
 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):  6.4E-006 Pa (4.8E-008 mm Hg)
  Log Koa (Koawin est  ): 15.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.469 
       Octanol/air (Koa) model:  724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4306 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7616
      Log Koc:  3.882 

 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 = 1.055 (BCF = 11.35)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.967E+011  hours   (2.486E+010 days)
    Half-Life from Model Lake :  6.51E+012  hours   (2.712E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       3.43e-007       1.21         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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