ChemSpider 2D Image | N-{(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-morpholinyl)-2-oxoethyl]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl}-2,2-dimethylpropanamide | C25H39N3O5S

N-{(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-morpholinyl)-2-oxoethyl]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl}-2,2-dimethylpropanamide

  • Molecular FormulaC25H39N3O5S
  • Average mass493.659 Da
  • Monoisotopic mass493.261047 Da
  • ChemSpider ID10057339

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

N-{(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-morpholinyl)-2-oxoethyl]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl}-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-{(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-morpholinyl)-2-oxoethyl]-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl}-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-{(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxyméthyl)-4a,8-diméthyl-4-[2-(4-morpholinyl)-2-oxoéthyl]-4,4a,5,6,7,8,8a,9-octahydronaphto[2,3-d][1,3]thiazol-2-yl}-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[(4S,4aR,7R,8R,8aS)-4,4a,5,6,7,8,8a,9-octahydro-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(4-morpholinyl)-2-oxoethyl]naphtho[2,3-d]thiazol-2-yl]- [ACD/Index Name]

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

ZINC04222359 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.577
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.33
ACD/KOC (pH 5.5): 788.43
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.27
ACD/KOC (pH 7.4): 787.87
Polar Surface Area: 140 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 398.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-020  (Modified Grain method)
    Subcooled liquid VP: 7.76E-017 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):  21.03
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9126.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -18.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3511
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6747  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2996
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3617
 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):  1.03E-014 Pa (7.76E-017 mm Hg)
  Log Koa (Koawin est  ): 20.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+008 
       Octanol/air (Koa) model:  6.12E+007 
   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 = 163.2734 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  363.9
      Log Koc:  2.561 

 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 = 0.718 (BCF = 5.223)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.916E+017  hours   (7.983E+015 days)
    Half-Life from Model Lake :  2.09E+018  hours   (8.708E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000874        1.11         1000       
   Water     28              4.32e+003    1000       
   Soil      71.9            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.57e+003 hr

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