ChemSpider 2D Image | (1aS,10R,10aS)-4,5-Dihydroxy-1a-methyl-2,9-dioxo-2,9,10,10a-tetrahydro-1aH-indeno[1',2':7,8]naphtho[2,3-b]oxiren-10-yl 2-methylpropanoate | C22H18O7

(1aS,10R,10aS)-4,5-Dihydroxy-1a-methyl-2,9-dioxo-2,9,10,10a-tetrahydro-1aH-indeno[1',2':7,8]naphtho[2,3-b]oxiren-10-yl 2-methylpropanoate

  • Molecular FormulaC22H18O7
  • Average mass394.374 Da
  • Monoisotopic mass394.105255 Da
  • ChemSpider ID9885659
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1aS,10R,10aS)-4,5-Dihydroxy-1a-methyl-2,9-dioxo-2,9,10,10a-tetrahydro-1aH-indeno[1',2':7,8]naphtho[2,3-b]oxiren-10-yl 2-methylpropanoate [ACD/IUPAC Name]
(1aS,10R,10aS)-4,5-Dihydroxy-1a-methyl-2,9-dioxo-2,9,10,10a-tetrahydro-1aH-indeno[1',2':7,8]naphtho[2,3-b]oxiren-10-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1aS,10R,10aS)-4,5-dihydroxy-1a-méthyl-2,9-dioxo-2,9,10,10a-tétrahydro-1aH-indéno[1',2':7,8]naphto[2,3-b]oxirén-10-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, (1aS,10R,10aS)-1a,9,10,10a-tetrahydro-4,5-dihydroxy-1a-methyl-2,9-dioxo-2H-indeno[1',2':7,8]naphth[2,3-b]oxiren-10-yl ester [ACD/Index Name]
fluostatin d

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

Density: 1.6±0.1 g/cm3
Boiling Point: 631.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 226.3±25.0 °C
Index of Refraction: 1.702
Molar Refractivity: 98.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.49
ACD/KOC (pH 5.5): 871.05
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 36.91
ACD/KOC (pH 7.4): 355.26
Polar Surface Area: 113 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 254.2±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-014  (Modified Grain method)
    Subcooled liquid VP: 6.21E-012 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):  0.9842
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -19.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4480
   Biowin2 (Non-Linear Model)     :   0.0599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3017
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9196
 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):  8.28E-010 Pa (6.21E-012 mm Hg)
  Log Koa (Koawin est  ): 23.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+003 
       Octanol/air (Koa) model:  4.65E+010 
   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 =  21.8254 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  660.5
      Log Koc:  2.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.229E-002  L/mol-sec
  Kb Half-Life at pH 8:     359.817  days   
  Kb Half-Life at pH 7:       9.851  years  

  Total Ka (acid-catalyzed) at 25 deg C :  5.342E-005  L/mol-sec
  Ka Half-Life at pH 7:    4111.422  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.163 (BCF = 14.55)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+018  hours   (1.159E+017 days)
    Half-Life from Model Lake : 3.034E+019  hours   (1.264E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       7.21e-010       11.8         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr


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