ChemSpider 2D Image | (2R,4a'R,4b'S,6a'S,9a'S,9b'R,10'S,11'S)-11'-Chloro-10'-hydroxy-4a',6a'-dimethyl-4,4',4a',4b',5,5',6',6a',8',9',9a',9b',10',11'-tetradecahydro-2'H,3H-spiro[furan-2,7'-indeno[4,5-h]isochromen]-2'-one | C21H29ClO4

(2R,4a'R,4b'S,6a'S,9a'S,9b'R,10'S,11'S)-11'-Chloro-10'-hydroxy-4a',6a'-dimethyl-4,4',4a',4b',5,5',6',6a',8',9',9a',9b',10',11'-tetradecahydro-2'H,3H-spiro[furan-2,7'-indeno[4,5-h]isochromen]-2'-one

  • Molecular FormulaC21H29ClO4
  • Average mass380.906 Da
  • Monoisotopic mass380.175446 Da
  • ChemSpider ID9008981

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,4a'R,4b'S,6a'S,9a'S,9b'R,10'S,11'S)-11'-Chloro-10'-hydroxy-4a',6a'-dimethyl-4,4',4a',4b',5,5',6',6a',8',9',9a',9b',10',11'-tetradecahydro-2'H,3H-spiro[furan-2,7'-indeno[4,5-h]isochromen]-2'-one [ACD/IUPAC Name]
Spiro[cyclopenta[5,6]naphtho[1,2-c]pyran-7(2H),2'(3'H)-furan]-2-one, 11-chloro-4,4',4a,4b,5,5',6,6a,8,9,9a,9b,10,11-tetradecahydro-10-hydroxy-4a,6a-dimethyl-, (4aR,4bS,6aS,7R,9aS,9bR,10S,11S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 299.2±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.34
ACD/KOC (pH 5.5): 508.18
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.34
ACD/KOC (pH 7.4): 508.18
Polar Surface Area: 56 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 295.1±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-012  (Modified Grain method)
    Subcooled liquid VP: 6.4E-010 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):  167.2
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.425E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -9.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1114
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8394  (months      )
   Biowin4 (Primary Survey Model) :   3.0859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5162
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1294
 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):  8.53E-008 Pa (6.4E-010 mm Hg)
  Log Koa (Koawin est  ): 12.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.2 
       Octanol/air (Koa) model:  0.257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1072 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.067 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1212
      Log Koc:  3.084 

 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 = 1.004 (BCF = 10.1)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.015E+008  hours   (1.256E+007 days)
    Half-Life from Model Lake : 3.289E+009  hours   (1.37E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.0322          3.53         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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