ChemSpider 2D Image | Tasimelteon | C15H19NO2

Tasimelteon

  • Molecular FormulaC15H19NO2
  • Average mass245.317 Da
  • Monoisotopic mass245.141586 Da
  • ChemSpider ID8395995
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

609799-22-6 [RN]
Hetlioz [Trade name]
N-{[(1R,2R)-2-(2,3-Dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamid [German] [ACD/IUPAC Name]
N-{[(1R,2R)-2-(2,3-Dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamide [ACD/IUPAC Name]
N-{[(1R,2R)-2-(2,3-Dihydro-1-benzofuran-4-yl)cyclopropyl]méthyl}propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[[(1R,2R)-2-(2,3-dihydro-4-benzofuranyl)cyclopropyl]methyl]- [ACD/Index Name]
Tasimelteon [INN] [USAN] [Wiki]
tasimelteón [Spanish] [INN]
tasimeltéon [French] [INN]
tasimelteonum [Latin] [INN]
More...

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

BMS-214,778 [DBID]
BMS-214778 [DBID]
VEC-162 [DBID]
BMS 214778 [DBID]
VEC 162 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 442.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.4±22.9 °C
Index of Refraction: 1.564
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.98
ACD/KOC (pH 5.5): 368.05
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.98
ACD/KOC (pH 7.4): 368.05
Polar Surface Area: 38 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 214.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  43.58
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -8.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0822
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4145
   Biowin6 (MITI Non-Linear Model):   0.3480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2714
 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):  0.000799 Pa (5.99E-006 mm Hg)
  Log Koa (Koawin est  ): 11.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00376 
       Octanol/air (Koa) model:  0.131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3329 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5246
      Log Koc:  3.720 

 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 = 1.789 (BCF = 61.51)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+007  hours   (4.892E+005 days)
    Half-Life from Model Lake : 1.281E+008  hours   (5.337E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000684        3.19         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.468           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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