ChemSpider 2D Image | N-[(4S,4aS,5S)-5-Hydroxy-6-{(2S)-1-[(2-methoxyethyl)amino]-1-oxo-2-propanyl}-4,8a-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]-3,3-dimethylbutanamide | C25H41N3O4S

N-[(4S,4aS,5S)-5-Hydroxy-6-{(2S)-1-[(2-methoxyethyl)amino]-1-oxo-2-propanyl}-4,8a-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]-3,3-dimethylbutanamide

  • Molecular FormulaC25H41N3O4S
  • Average mass479.676 Da
  • Monoisotopic mass479.281769 Da
  • ChemSpider ID21383936

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

N-[(4S,4aS,5S)-5-Hydroxy-6-{(2S)-1-[(2-methoxyethyl)amino]-1-oxo-2-propanyl}-4,8a-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]-3,3-dimethylbutanamid [German] [ACD/IUPAC Name]
N-[(4S,4aS,5S)-5-Hydroxy-6-{(2S)-1-[(2-methoxyethyl)amino]-1-oxo-2-propanyl}-4,8a-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]-3,3-dimethylbutanamide [ACD/IUPAC Name]
N-[(4S,4aS,5S)-5-Hydroxy-6-{(2S)-1-[(2-méthoxyéthyl)amino]-1-oxo-2-propanyl}-4,8a-diméthyl-4,4a,5,6,7,8,8a,9-octahydronaphto[2,3-d][1,3]thiazol-2-yl]-3,3-diméthylbutanamide [French] [ACD/IUPAC Name]
Naphtho[2,3-d]thiazole-6-acetamide, 2-[(3,3-dimethyl-1-oxobutyl)amino]-4,4a,5,6,7,8,8a,9-octahydro-5-hydroxy-N-(2-methoxyethyl)-α,4,8a-trimethyl-, (αS,4S,4aS,5S)- [ACD/Index Name]

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: 1.552
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 829.60
ACD/KOC (pH 5.5): 4264.34
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 832.65
ACD/KOC (pH 7.4): 4280.06
Polar Surface Area: 129 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 415.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-018  (Modified Grain method)
    Subcooled liquid VP: 9.77E-016 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):  0.3338
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -18.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4923
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0520
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0623
 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):  1.3E-013 Pa (9.77E-016 mm Hg)
  Log Koa (Koawin est  ): 22.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+007 
       Octanol/air (Koa) model:  4.08E+009 
   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 =  63.9887 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 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    :  3039
      Log Koc:  3.483 

 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 = 2.421 (BCF = 263.6)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.772E+016  hours   (3.238E+015 days)
    Half-Life from Model Lake : 8.478E+017  hours   (3.533E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       5.39e-005       4.01         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

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