ChemSpider 2D Image | 2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-3-Benzyl-8-hydroxy-6a,10b-dimethyldecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(2-thienylmethyl)acetamide | C28H37NO4S

2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-3-Benzyl-8-hydroxy-6a,10b-dimethyldecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(2-thienylmethyl)acetamide

  • Molecular FormulaC28H37NO4S
  • Average mass483.663 Da
  • Monoisotopic mass483.244324 Da
  • ChemSpider ID10059319

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1H-Naphtho[2,1-d][1,3]dioxin-7-acetamide, decahydro-8-hydroxy-6a,10b-dimethyl-3-(phenylmethyl)-N-(2-thienylmethyl)-, (3R,4aR,6aR,7S,8R,10aR,10bR)- [ACD/Index Name]
2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-3-Benzyl-8-hydroxy-6a,10b-dimethyldecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(2-thienylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-3-Benzyl-8-hydroxy-6a,10b-dimethyldecahydro-1H-naphtho[2,1-d][1,3]dioxin-7-yl]-N-(2-thienylmethyl)acetamide [ACD/IUPAC Name]
2-[(3R,4aR,6aR,7S,8R,10aR,10bR)-3-Benzyl-8-hydroxy-6a,10b-diméthyldécahydro-1H-naphto[2,1-d][1,3]dioxin-7-yl]-N-(2-thiénylméthyl)acétamide [French] [ACD/IUPAC Name]

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

ZINC04236925 [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: 663.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.8±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1114.48
ACD/KOC (pH 5.5): 5280.72
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1114.48
ACD/KOC (pH 7.4): 5280.72
Polar Surface Area: 96 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 407.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-017  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.1364
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.305E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -15.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0063
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7417  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1354
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9923
 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):  1.4E-012 Pa (1.05E-014 mm Hg)
  Log Koa (Koawin est  ): 19.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+006 
       Octanol/air (Koa) model:  2.43E+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 = 104.9665 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 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    :  2.241E+004
      Log Koc:  4.351 

 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 = 2.748 (BCF = 560.3)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+014  hours   (7.201E+012 days)
    Half-Life from Model Lake : 1.885E+015  hours   (7.856E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00179         2.45         1000       
   Water     3.76            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.46            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

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