(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[benzofuran-2,4'-cyclohexane]-1',3-dione

Molecular FormulaC₁₇H₁₉ClO₆
Average mass354.782 Da
Monoisotopic mass354.087006 Da
ChemSpider ID5145918

- 2 of 3 defined stereocentres

More details:

Names and Synonyms
Database ID(s)

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

(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[benzofuran-2,4'-cyclohexane]-1',3-dione

(2S,6'R)-7-Chlor-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-3,4'-dion [German] [ACD/IUPAC Name]

(2S,6'R)-7-Chloro-2',4,6-trimethoxy-6'-methyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-3,4'-dione [ACD/IUPAC Name]

(2S,6'R)-7-Chloro-2',4,6-triméthoxy-6'-méthyl-3H,4'H-spiro[1-benzofuran-2,1'-cyclohexane]-3,4'-dione [French] [ACD/IUPAC Name]

Spiro[benzofuran-2(3H),1'-cyclohexane]-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (2S,6'R)- [ACD/Index Name]

(13S,14R)-7-chloro-4,6,12-trimethoxy-14-methylspiro[2-hydrobenzo[b]furan-2,4'-cyclohexane]-3,10-dione

(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione

(2S,6'R)-7-CHLORO-2',4,6-TRIMETHOXY-6'-METHYLSPIRO[1-BENZOFURAN-2,1'-CYCLOHEXANE]-3,4'-DIONE

126-07-8 [RN]

Griseofulvin [BAN] [INN] [JAN] [USAN] [Wiki]

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

Prestwick0_000226 [DBID]

Prestwick1_000226 [DBID]

SPBio_002192 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  220 °C Jean-Claude Bradley Open Melting Point Dataset 28153, 28154
Miscellaneous
- Target Organs:
  
  Microtubule Associated inhibitor TargetMol T1382
- Bio Activity:
  
  Cell Cycle/Checkpoint TargetMol T1382
  
  Tubulin chain TargetMol T1382

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

Density:	1.4±0.1 g/cm³
Boiling Point:	527.9±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	80.3±3.0 kJ/mol
Flash Point:	205.9±29.1 °C
Index of Refraction:	1.565
Molar Refractivity:	85.6±0.4 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.94
ACD/LogD (pH 5.5):	2.72
ACD/BCF (pH 5.5):	68.57
ACD/KOC (pH 5.5):	717.62
ACD/LogD (pH 7.4):	2.72
ACD/BCF (pH 7.4):	68.57
ACD/KOC (pH 7.4):	717.62
Polar Surface Area:	71 Å²
Polarizability:	33.9±0.5 10^-24cm³
Surface Tension:	50.8±5.0 dyne/cm
Molar Volume:	262.6±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-008  (Modified Grain method)
    Subcooled liquid VP: 2.55E-006 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):  2222
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1183e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -10.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0925
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9502  (months      )
   Biowin4 (Primary Survey Model) :   2.9984  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0389
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8785
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  0.0608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.6341 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.533 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.824801 E-17 cm3/molecule-sec
      Half-Life =     0.146 Days (at 7E11 mol/cm3)
      Half-Life =      3.515 Hrs
   Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.616E+009  hours   (1.507E+008 days)
    Half-Life from Model Lake : 3.944E+010  hours   (1.644E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.93e-006       0.596        1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site

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(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[benzofuran-2,4'-cyclohexane]-1',3-dione

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