ChemSpider 2D Image | KDT-500, (-)- | C21H34O5

KDT-500, (-)-

  • Molecular FormulaC21H34O5
  • Average mass366.492 Da
  • Monoisotopic mass366.240631 Da
  • ChemSpider ID82015

More details:

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

22748-57-8 [RN]
245-193-4 [EINECS]
249-253-0 [EINECS]
28815-20-5 [RN]
2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methylbutyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopentyl)- [ACD/Index Name]
3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)-2-cyclopenten-1-on [German] [ACD/IUPAC Name]
3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)-2-cyclopenten-1-one [ACD/IUPAC Name]
3,4-Dihydroxy-2-(3-méthylbutanoyl)-5-(3-méthylbutyl)-4-(4-méthylpentanoyl)-2-cyclopentén-1-one [French] [ACD/IUPAC Name]
3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one
3,4-Dihydroxy-5-(3-methylbutyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxopentyl)-2-cyclopenten-1-one
More...

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

3316O9T2FK [DBID]
528XQW55S0 [DBID]
8N14LC84S1 [DBID]
DSI7TID49V [DBID]
O5999N0H6U [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 515.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.6±6.0 kJ/mol
Flash Point: 279.6±26.6 °C
Index of Refraction: 1.511
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.89
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 333.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-012  (Modified Grain method)
    Subcooled liquid VP: 2E-010 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):  11.79
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23098 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 :   6.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5684
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3137
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3466
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 13.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  4.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2861 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 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 = 2.122 (BCF = 132.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+008  hours   (6.691E+006 days)
    Half-Life from Model Lake : 1.752E+009  hours   (7.299E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0639          2.12         1000       
   Water     15.8            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.71            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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