ChemSpider 2D Image | Sch 642305 | C14H20O4

Sch 642305

  • Molecular FormulaC14H20O4
  • Average mass252.306 Da
  • Monoisotopic mass252.136154 Da
  • ChemSpider ID552951
  • defined stereocentres - 4 of 4 defined stereocentres


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(4S,8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecin-2,9(1H)-dion [German] [ACD/IUPAC Name]
(4S,8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione [ACD/IUPAC Name]
(4S,8aR,12S,12aR)-12-Hydroxy-4-méthyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxécine-2,9(1H)-dione [French] [ACD/IUPAC Name]
2H-3-Benzoxecin-2,9(1H)-dione, 4,5,6,7,8,8a,12,12a-octahydro-12-hydroxy-4-methyl-, (4S,8aR,12S,12aR)- [ACD/Index Name]
(+)-Sch 642305
(4S,8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a-hexahydro-1H-benzo[d]oxecine-2,9(12H,12aH)-dione
4-Hydroxy-8-methyl-4a,5,8,9,10,11,12,12a-octahydro-4H-7-oxa-benzocyclodecene-1,6-dione
CHEMBL453428
rel-(4R,8aS,12R,12aS)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione
SCH-642305

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

Sch 642305 [DBID] [Wiki]
AIDS228498 [DBID]
AIDS-228498 [DBID]
  • Miscellaneous
    • Chemical Class:

      A macrocyclic lactone isolated from the fermentation broth of the fungal culture <ital>Penicillium verrucosum</ital> and has been shown to exhibit inhibitory activity against bacterial DNA primase enz yme. ChEBI CHEBI:66181

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.0±6.0 kJ/mol
Flash Point: 180.0±22.2 °C
Index of Refraction: 1.500
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.50
ACD/KOC (pH 5.5): 132.84
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.50
ACD/KOC (pH 7.4): 132.84
Polar Surface Area: 64 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 223.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-009  (Modified Grain method)
    Subcooled liquid VP: 7.47E-008 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):  4100
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1317.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.154E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -9.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9672
   Biowin2 (Non-Linear Model)     :   0.9848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9193  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8199  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7453
   Biowin6 (MITI Non-Linear Model):   0.5663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0799
 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):  9.96E-006 Pa (7.47E-008 mm Hg)
  Log Koa (Koawin est  ): 11.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.0352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9604 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.8
      Log Koc:  1.107 

 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 = 0.435 (BCF = 2.72)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+008  hours   (7.688E+006 days)
    Half-Life from Model Lake : 2.013E+009  hours   (8.387E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  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       0.00145         2.66         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 647 hr




                    

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