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ChemSpider 2D Image | 3,4-Dihydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)-2-cyclopenten-1-one | C21H36O5

3,4-Dihydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)-2-cyclopenten-1-one

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID82016

More details:






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

245-195-5 [EINECS]
2-Cyclopenten-1-one, 3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(3-methyl-1-oxobutyl)- [ACD/Index Name]
3,4-Dihydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3,4-Dihydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)-2-cyclopenten-1-one [ACD/IUPAC Name]
3,4-Dihydroxy-4-(1-hydroxy-4-méthylpentyl)-2-(3-méthylbutanoyl)-5-(3-méthylbutyl)-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopent-2-en-1-one
22748-58-9 [RN]
23315-55-1 [RN]
3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(3-methyl-1-oxobutyl)cyclopent-2-en-1-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.6±6.0 kJ/mol
Flash Point: 283.8±26.6 °C
Index of Refraction: 1.517
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.39
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 335.0±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-013  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  7.877
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.130E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -11.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.0680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4477  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3005
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9878
 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):  4.2E-009 Pa (3.15E-011 mm Hg)
  Log Koa (Koawin est  ): 14.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  714 
       Octanol/air (Koa) model:  69.7 
   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 = 148.5321 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  26.84
      Log Koc:  1.429 

 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 = 1.810 (BCF = 64.49)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.159E+009  hours   (2.983E+008 days)
    Half-Life from Model Lake :  7.81E+010  hours   (3.254E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.0275          1.71         1000       
   Water     14.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.595           8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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