ChemSpider 2D Image | N-(6-Hydroxy-3,4-dioxo-5-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,5-cyclohexadien-1-yl)-L-serine | C24H33NO6

N-(6-Hydroxy-3,4-dioxo-5-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,5-cyclohexadien-1-yl)-L-serine

  • Molecular FormulaC24H33NO6
  • Average mass431.522 Da
  • Monoisotopic mass431.230774 Da
  • ChemSpider ID8246949

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

L-Serine, N-[6-hydroxy-5-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]-3,4-dioxo-1,5-cyclohexadien-1-yl]- [ACD/Index Name]
N-(6-Hydroxy-3,4-dioxo-5-{[(1R,2S,4aS,8aS)-1,2,4a,5-tétraméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényl]méthyl}-1,5-cyclohexadién-1-yl)-L-sérine [French] [ACD/IUPAC Name]
N-(6-Hydroxy-3,4-dioxo-5-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]methyl}-1,5-cyclohexadien-1-yl)-L-serine [ACD/IUPAC Name]
N-(6-Hydroxy-3,4-dioxo-5-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl]methyl}-1,5-cyclohexadien-1-yl)-L-serin [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.0±6.0 kJ/mol
Flash Point: 289.1±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 7.39
ACD/KOC (pH 5.5): 31.67
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 338.1±5.0 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-019  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  0.1469
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10603 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.411E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -16.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7182
   Biowin2 (Non-Linear Model)     :   0.0706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2663
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1831
 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):  5.31E-014 Pa (3.98E-016 mm Hg)
  Log Koa (Koawin est  ): 19.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E+007 
       Octanol/air (Koa) model:  3.33E+006 
   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 = 206.0319 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.691E+015  hours   (1.121E+014 days)
    Half-Life from Model Lake : 2.935E+016  hours   (1.223E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0146          0.792        1000       
   Water     19.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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