ChemSpider 2D Image | Amenamevir | C24H26N4O5S

Amenamevir

  • Molecular FormulaC24H26N4O5S
  • Average mass482.552 Da
  • Monoisotopic mass482.162384 Da
  • ChemSpider ID9572421

More details:

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

1,1-Dioxyde de N-(2,6-diméthylphényl)-N-(2-{[4-(1,2,4-oxadiazol-3-yl)phényl]amino}-2-oxoéthyl)tétrahydro-2H-thiopyrane-4-carboxamide [French] [ACD/IUPAC Name]
2H-Thiopyran-4-carboxamide, N-(2,6-dimethylphenyl)tetrahydro-N-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]amino]-2-oxoethyl]-, 1,1-dioxide [ACD/Index Name]
841301-32-4 [RN]
amenamevir [Spanish] [INN]
Amenamevir [INN]
aménamévir [French] [INN]
amenamevirum [INN]
N-(2,6-Dimethylphenyl)-N-(2-{[4-(1,2,4-oxadiazol-3-yl)phenyl]amino}-2-oxoethyl)tetrahydro-2H-thiopyran-4-carboxamid-1,1-dioxid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-N-(2-{[4-(1,2,4-oxadiazol-3-yl)phenyl]amino}-2-oxoethyl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide [ACD/IUPAC Name]
Amenalief (TN)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9054 [DBID]
94X46KW4AE [DBID]
UNII:94X46KW4AE [DBID]
UNII-94X46KW4AE [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 125.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.37
    ACD/KOC (pH 5.5): 257.41
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.37
    ACD/KOC (pH 7.4): 257.41
    Polar Surface Area: 131 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 354.7±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-017  (Modified Grain method)
    Subcooled liquid VP: 7.07E-014 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):  100.1
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -15.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0475
   Biowin2 (Non-Linear Model)     :   0.9366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8747  (months      )
   Biowin4 (Primary Survey Model) :   3.4253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1808
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2213
 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):  9.43E-012 Pa (7.07E-014 mm Hg)
  Log Koa (Koawin est  ): 16.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+005 
       Octanol/air (Koa) model:  6.81E+003 
   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 =  66.7056 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 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    :  5.903E+004
      Log Koc:  4.771 

 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 = 0.171 (BCF = 1.482)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+014  hours   (4.503E+012 days)
    Half-Life from Model Lake : 1.179E+015  hours   (4.913E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0037          3.85         1000       
   Water     41.6            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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