ChemSpider 2D Image | 6-Deoxyerythronolide B | C21H38O6

6-Deoxyerythronolide B

  • Molecular FormulaC21H38O6
  • Average mass386.523 Da
  • Monoisotopic mass386.266846 Da
  • ChemSpider ID108752
  • defined stereocentres - 10 of 10 defined stereocentres


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

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2,10-dion [German] [ACD/IUPAC Name]
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione [ACD/IUPAC Name]
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-Éthyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexaméthyloxacyclotétradécane-2,10-dione [French] [ACD/IUPAC Name]
6-Deoxyerythronolide B
Oxacyclotetradecane-2,10-dione, 14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-, (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)- [ACD/Index Name]
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
15797-36-1 [RN]
3,5,11-Trihydroxyerythranolid-9-one
6,12-Dideoxy-erythronolide A
6-Desoxyerythronolid B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C03240 [DBID]
CHEBI:16089 [DBID]
LMPK01000001 [DBID]
nchembio824-comp8 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 561.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 187.5±23.6 °C
Index of Refraction: 1.459
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.14
ACD/KOC (pH 5.5): 426.46
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.14
ACD/KOC (pH 7.4): 426.46
Polar Surface Area: 104 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 380.9±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-015  (Modified Grain method)
    Subcooled liquid VP: 4.17E-013 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):  38.13
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7422.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   3.15E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.002E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2207
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7036
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7578
 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):  5.56E-011 Pa (4.17E-013 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E+004 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8834 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 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    :  43.53
      Log Koc:  1.639 

 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 = 1.092 (BCF = 12.37)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.857E+009  hours   (2.024E+008 days)
    Half-Life from Model Lake : 5.298E+010  hours   (2.208E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.272           3.25         1000       
   Water     26.7            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 479 hr




                    

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