Found 46 results

Search term: MF = 'C_{21}H_{38}O_{8}'
ChemSpider 2D Image | (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyloxacyclotetradecane-2,10-dione | C21H38O8

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyloxacyclotetradecane-2,10-dione

  • Molecular FormulaC21H38O8
  • Average mass418.522 Da
  • Monoisotopic mass418.256653 Da
  • ChemSpider ID8355807

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyloxacyclotetradecan-2,10-dion [German] [ACD/IUPAC Name]
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Ethyl-4,6,9,12-tetrahydroxy-9-(hydroxymethyl)-3,5,7,11,13-pentamethyloxacyclotetradecane-2,10-dione [ACD/IUPAC Name]
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Éthyl-4,6,9,12-tétrahydroxy-9-(hydroxyméthyl)-3,5,7,11,13-pentaméthyloxacyclotétradécane-2,10-dione [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 638.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 215.4±25.0 °C
Index of Refraction: 1.484
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 63.25
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 63.24
Polar Surface Area: 145 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 374.9±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-018  (Modified Grain method)
    Subcooled liquid VP: 1.57E-015 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):  128.3
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5324e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1803
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8198  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8150  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8737
   Biowin6 (MITI Non-Linear Model):   0.1401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6225
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.09E-013 Pa (1.57E-015 mm Hg)
  Log Koa (Koawin est  ): 11.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+007 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5924 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 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    :  128.5
      Log Koc:  2.109 

 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 = 0.438 (BCF = 2.744)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.872E+008  hours   (3.697E+007 days)
    Half-Life from Model Lake : 9.679E+009  hours   (4.033E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.282           2.87         1000       
   Water     36.5            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 419 hr

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