ChemSpider 2D Image | (2R,3R,4R)-4-Hydroxy-2-[(2Z)-8-hydroxy-7-oxo-2-octen-1-yl]-3-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentanone | C23H30O6

(2R,3R,4R)-4-Hydroxy-2-[(2Z)-8-hydroxy-7-oxo-2-octen-1-yl]-3-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentanone

  • Molecular FormulaC23H30O6
  • Average mass402.481 Da
  • Monoisotopic mass402.204254 Da
  • ChemSpider ID7977005

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,4R)-4-Hydroxy-2-[(2Z)-8-hydroxy-7-oxo-2-octen-1-yl]-3-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentanon [German] [ACD/IUPAC Name]
(2R,3R,4R)-4-Hydroxy-2-[(2Z)-8-hydroxy-7-oxo-2-octen-1-yl]-3-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]cyclopentanone [ACD/IUPAC Name]
(2R,3R,4R)-4-Hydroxy-2-[(2Z)-8-hydroxy-7-oxo-2-octén-1-yl]-3-[(1E,3R)-3-hydroxy-4-phénoxy-1-butén-1-yl]cyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 4-hydroxy-2-((2Z)-8-hydroxy-7-oxo-2-octenyl)-3-((1E,3R)-3-hydroxy-4-phenoxy-1-butenyl)-, (2R,3R,4R)-rel-
Cyclopentanone, 4-hydroxy-2-[(2Z)-8-hydroxy-7-oxo-2-octen-1-yl]-3-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-, (2R,3R,4R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 205.2±25.0 °C
Index of Refraction: 1.601
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.46
ACD/KOC (pH 5.5): 101.48
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.46
ACD/KOC (pH 7.4): 101.48
Polar Surface Area: 104 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 325.7±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-016  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  67.03
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -10.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3058
   Biowin2 (Non-Linear Model)     :   0.9779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7976
   Biowin6 (MITI Non-Linear Model):   0.4871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0640
 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):  1.06E-011 Pa (7.95E-014 mm Hg)
  Log Koa (Koawin est  ): 12.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+005 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.4308 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 206.6308 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.670 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.621 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  78.37
      Log Koc:  1.894 

 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 = 0.133 (BCF = 1.357)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.814E+009  hours   (1.589E+008 days)
    Half-Life from Model Lake :  4.16E+010  hours   (1.733E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0334          0.591        1000       
   Water     31.4            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 823 hr

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