ChemSpider 2D Image | (+)-Sclerotiorin | C21H23ClO5

(+)-Sclerotiorin

  • Molecular FormulaC21H23ClO5
  • Average mass390.857 Da
  • Monoisotopic mass390.123413 Da
  • ChemSpider ID4940697
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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

(+)-Sclerotiorin
(7R)-5-Chlor-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl-acetat [German] [ACD/IUPAC Name]
(7R)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl acetate [ACD/IUPAC Name]
549-23-5 [RN]
6H-2-Benzopyran-6,8(7H)-dione, 7-(acetyloxy)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-, (7R)- [ACD/Index Name]
Acétate de (7R)-5-chloro-3-[(1E,3E,5S)-3,5-diméthyl-1,3-heptadién-1-yl]-7-méthyl-6,8-dioxo-7,8-dihydro-6H-isochromén-7-yle [French] [ACD/IUPAC Name]
BA54VZ8Z50
Sclerotiorin [Wiki]
(7R)-5-CHLORO-3-[(1E,3E,5S)-3,5-DIMETHYLHEPTA-1,3-DIEN-1-YL]-7-METHYL-6,8-DIOXOISOCHROMEN-7-YL ACETATE
(R-(R*,S*-(E,E)))-7-(Acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-7-methyl-6H-2-benzopyrane-6,8(7H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS092932 [DBID]
AIDS-092932 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 163.6±27.7 °C
Index of Refraction: 1.558
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 314.14
ACD/KOC (pH 5.5): 2133.27
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 314.14
ACD/KOC (pH 7.4): 2133.27
Polar Surface Area: 70 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 317.3±5.0 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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  0.008279
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1066
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0367  (months      )
   Biowin4 (Primary Survey Model) :   3.2045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2304
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2873
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.7439 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.319580 E-17 cm3/molecule-sec
      Half-Life =     0.138 Days (at 7E11 mol/cm3)
      Half-Life =      3.306 Hrs
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.6
      Log Koc:  2.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.371 (BCF = 2.351e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.46E+006  hours   (2.275E+005 days)
    Half-Life from Model Lake : 5.956E+007  hours   (2.482E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00303         0.782        1000       
   Water     1.64            1.44e+003    1000       
   Soil      40              2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 5.25e+003 hr




                    

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