Found 331 results

Search term: MF = 'C_{26}H_{30}O_{5}'
ChemSpider 2D Image | (3R,5S)-1,6-Bis(2,4-dimethoxyphenyl)dispiro[2.1.2.3]decan-4-one | C26H30O5

(3R,5S)-1,6-Bis(2,4-dimethoxyphenyl)dispiro[2.1.2.3]decan-4-one

  • Molecular FormulaC26H30O5
  • Average mass422.513 Da
  • Monoisotopic mass422.209320 Da
  • ChemSpider ID17460944

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(3R,5S)-1,6-Bis(2,4-dimethoxyphenyl)dispiro[2.1.2.3]decan-4-on [German] [ACD/IUPAC Name]
(3R,5S)-1,6-Bis(2,4-dimethoxyphenyl)dispiro[2.1.2.3]decan-4-one [ACD/IUPAC Name]
(3R,5S)-1,6-Bis(2,4-diméthoxyphényl)dispiro[2.1.2.3]décan-4-one [French] [ACD/IUPAC Name]
Dispiro[2.1.2.3]decan-4-one, 1,6-bis(2,4-dimethoxyphenyl)-, (3R,5S)- [ACD/Index Name]
(3R,5S)-2,6-bis(2,4-dimethoxyphenyl)dispiro[2.1.25.33]decan-4-one
(3S,5R)-1,6-BIS(2,4-DIMETHOXYPHENYL)DISPIRO[2.1.2λ(5).3λ(3)]DECAN-4-ONE
1212472-07-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 250.0±30.2 °C
    Index of Refraction: 1.599
    Molar Refractivity: 117.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 755.34
    ACD/KOC (pH 5.5): 3997.38
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 755.34
    ACD/KOC (pH 7.4): 3997.38
    Polar Surface Area: 54 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 343.3±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.01049
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -9.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8223
   Biowin2 (Non-Linear Model)     :   0.9629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4365  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6191
   Biowin6 (MITI Non-Linear Model):   0.4393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1659
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  4.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.2437 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+006
      Log Koc:  6.078 

 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 = 4.101 (BCF = 1.263e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.892E+008  hours   (2.038E+007 days)
    Half-Life from Model Lake : 5.337E+009  hours   (2.224E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.000152        1.2          1000       
   Water     0.975           4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  41.7            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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