ChemSpider 2D Image | PF 1163B | C27H43NO5

PF 1163B

  • Molecular FormulaC27H43NO5
  • Average mass461.634 Da
  • Monoisotopic mass461.314117 Da
  • ChemSpider ID428525
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,10R,13R)-3-[4-(2-Hydroxyethoxy)benzyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecan-2,5-dion [German] [ACD/IUPAC Name]
(3S,10R,13R)-3-[4-(2-Hydroxyethoxy)benzyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione [ACD/IUPAC Name]
(3S,10R,13R)-3-[4-(2-Hydroxyéthoxy)benzyl]-4,10-diméthyl-13-pentyl-1-oxa-4-azacyclotridécane-2,5-dione [French] [ACD/IUPAC Name]
1-Oxa-4-azacyclotridecane-2,5-dione, 3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-, (3S,10R,13R)- [ACD/Index Name]
258871-60-2 [RN]
PF 1163B
PF-1163B
(-)-PF 1163B
(3S,9R)-2-Aza-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,9-dimethyl-5-oxa-6-pentylcyclotridecane-1,4-dione
3S-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10R-dimethyl-13R-pentyl-1-oxa-4-azacyclotridecane-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS112088 [DBID]
AIDS-112088 [DBID]
  • Miscellaneous
    • Chemical Class:

      A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a pentyl group at position 13 (the 3<stereo>S</stere o>,10<stereo>R</stereo>,13<stereo>S</stereo> stereoisomer). It is isolated from <ital>Penicillium</ital> sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain <ital>Candida a lbicans</ital> TIMM1768. ChEBI CHEBI:66741
      A macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a pentyl group at position 13 (the 3S,10R,13S stereo isomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66741

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

Density: 1.0±0.1 g/cm3
Boiling Point: 649.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 346.8±30.1 °C
Index of Refraction: 1.494
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19478.76
ACD/KOC (pH 5.5): 40931.19
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19478.76
ACD/KOC (pH 7.4): 40931.19
Polar Surface Area: 76 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 449.1±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-017  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.004122
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.758E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3658
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5903  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5961
   Biowin6 (MITI Non-Linear Model):   0.2459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7549
 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):  1.89E-012 Pa (1.42E-014 mm Hg)
  Log Koa (Koawin est  ): 18.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+006 
       Octanol/air (Koa) model:  1.52E+006 
   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 =  81.4545 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 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    :  3.694E+004
      Log Koc:  4.568 

 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 = 3.595 (BCF = 3935)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+011  hours   (5.04E+009 days)
    Half-Life from Model Lake :  1.32E+012  hours   (5.498E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0438          3.15         1000       
   Water     2.74            900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.9e+003 hr




                    

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