ChemSpider 2D Image | (1R,2S,3aR,9aR)-2-Hydroxy-1-[3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl ethaneperoxoate | C23H32O6

(1R,2S,3aR,9aR)-2-Hydroxy-1-[3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl ethaneperoxoate

  • Molecular FormulaC23H32O6
  • Average mass404.497 Da
  • Monoisotopic mass404.219879 Da
  • ChemSpider ID113488
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,2S,3aR,9aR)-2-Hydroxy-1-[3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl ethaneperoxoate [ACD/IUPAC Name]
(1R,2S,3aR,9aR)-2-Hydroxy-1-[3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalin-5-yl-ethanperoxoat [German] [ACD/IUPAC Name]
Éthaneperoxoate de (1R,2S,3aR,9aR)-2-hydroxy-1-[3-hydroxy-3-(tétrahydro-2H-pyran-4-yl)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtalén-5-yle [French] [ACD/IUPAC Name]
Ethaneperoxoic acid, (1R,2S,3aR,9aR)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-[3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl]-1H-benz[f]inden-5-yl ester [ACD/Index Name]
((2,3,3a,4,9,9a-Hexahydro-2-hydroxy-1-(3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl)-1H-benz(f)inden-5-yl)oxy)acetic acid (1R-(1α(R*),2β,3aα,9aα))-
(1R,2S,3AR,9AR)-2-HYDROXY-1-[3-HYDROXY-3-(OXAN-4-YL)PROPYL]-1H,2H,3H,3AH,4H,9H,9AH-CYCLOPENTA[B]NAPHTHALEN-5-YL ETHANEPEROXOATE
101691-66-1 [RN]
Acetic acid, ((2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-(3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl)-1H-benz(f)inden-5-yl)oxy)-, (1R-(1α(R*),2β,3aα,9aα))-
ACETIC ACID,[[2,3,3A,4,9,9A-HEXAHYDRO-2-HYDROXY-1-[3-HYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YL)PROPYL]-1H-BENZ[F]INDEN-5-YL]OXY]-,[1R-[1A(R*),2B,3AA,9AA]]- (9CI)
U-72,382
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U 72382 [DBID]
U 72383 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 569.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 193.3±26.4 °C
Index of Refraction: 1.557
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.71
ACD/KOC (pH 5.5): 2003.19
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.71
ACD/KOC (pH 7.4): 2003.19
Polar Surface Area: 85 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 334.6±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-011 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):  3.878
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.827E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6344
   Biowin2 (Non-Linear Model)     :   0.0587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2818
 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):  3.19E-009 Pa (2.39E-011 mm Hg)
  Log Koa (Koawin est  ): 13.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  941 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8959 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 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    :  378.2
      Log Koc:  2.578 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.861E+004  L/mol-sec
  Kb Half-Life at pH 8:      14.259  seconds
  Kb Half-Life at pH 7:       2.377  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.237 (BCF = 17.27)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+009  hours   (4.858E+007 days)
    Half-Life from Model Lake : 1.272E+010  hours   (5.299E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0681          2.12         1000       
   Water     16.6            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.864           8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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