ChemSpider 2D Image | Ramelteon | C16H21NO2

Ramelteon

  • Molecular FormulaC16H21NO2
  • Average mass259.343 Da
  • Monoisotopic mass259.157227 Da
  • ChemSpider ID8057302

More details:

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

196597-16-7 [RN]
196597-17-8 [RN]
N-[2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]propanamid [German] [ACD/IUPAC Name]
N-[2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]propanamide [ACD/IUPAC Name]
N-[2-(1,6,7,8-Tétrahydro-2H-indéno[5,4-b]furan-8-yl)éthyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethyl]- [ACD/Index Name]
Ramelteon [USAN]
(S)-N-[2-(1,6,7,8-Tetrahydro-2H-indeno-[5,4-b]furan-8-yl)ethyl]propionamide
1185146-24-0 [RN]
196597-26-9 [RN]
More...

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

D02689 [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: 455.3±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.2±22.9 °C
Index of Refraction: 1.556
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.34
ACD/KOC (pH 5.5): 1117.73
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.34
ACD/KOC (pH 7.4): 1117.73
Polar Surface Area: 38 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 231.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  34.6
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  722.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -6.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4869
   Biowin2 (Non-Linear Model)     :   0.1959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3211
   Biowin6 (MITI Non-Linear Model):   0.1191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5783
 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):  0.000467 Pa (3.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.00308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.6293 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.217 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    33.718750 E-17 cm3/molecule-sec
      Half-Life =     0.034 Days (at 7E11 mol/cm3)
      Half-Life =     48.941 Min
   Fraction sorbed to airborne particulates (phi): 0.264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1404
      Log Koc:  3.147 

 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 = 1.809 (BCF = 64.42)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.664E+005  hours   (1.11E+004 days)
    Half-Life from Model Lake : 2.906E+006  hours   (1.211E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0117          0.388        1000       
   Water     16.4            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.677           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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