N-[(4S,4aR,7R,8R,8aS)-4-[2-(Diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]-3,3-dimethylbutanamide

Molecular FormulaC₂₆H₄₃N₃O₄S
Average mass493.702 Da
Monoisotopic mass493.297424 Da
ChemSpider ID5409637

- 5 of 5 defined stereocentres

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

N-[(4S,4aR,7R,8R,8aS)-4-[2-(Diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-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,4aR,7R,8R,8aS)-4-[2-(Diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-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,4aR,7R,8R,8aS)-4-[2-(Diéthylamino)-2-oxoéthyl]-7-hydroxy-8-(hydroxyméthyl)-4a,8-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-4-acetamide, 2-[(3,3-dimethyl-1-oxobutyl)amino]-N,N-diethyl-4,4a,5,6,7,8,8a,9-octahydro-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-, (4S,4aR,7R,8R,8aS)- [ACD/Index Name]

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

ZINC03841085 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.557
Molar Refractivity:	137.4±0.3 cm³
#H bond acceptors:	7
#H bond donors:	3
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	3.50
ACD/LogD (pH 5.5):	3.76
ACD/BCF (pH 5.5):	419.68
ACD/KOC (pH 5.5):	2621.17
ACD/LogD (pH 7.4):	3.75
ACD/BCF (pH 7.4):	419.27
ACD/KOC (pH 7.4):	2618.57
Polar Surface Area:	131 Å²
Polarizability:	54.5±0.5 10^-24cm³
Surface Tension:	48.4±3.0 dyne/cm
Molar Volume:	426.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-019  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.5421
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -16.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6985
   Biowin2 (Non-Linear Model)     :   0.1746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6833  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7056
 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):  2.33E-014 Pa (1.75E-016 mm Hg)
  Log Koa (Koawin est  ): 19.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+008 
       Octanol/air (Koa) model:  1.3E+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 = 130.2176 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 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    :  5826
      Log Koc:  3.765 

 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 = 2.150 (BCF = 141.3)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.607E+014  hours   (2.336E+013 days)
    Half-Life from Model Lake : 6.117E+015  hours   (2.549E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.01            1.29         1000       
   Water     6.3             4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  1.2             3.89e+004    0          
     Persistence Time: 4.94e+003 hr

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N-[(4S,4aR,7R,8R,8aS)-4-[2-(Diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]-3,3-dimethylbutanamide

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