ChemSpider 2D Image | RADICININ | C12H12O5

RADICININ

  • Molecular FormulaC12H12O5
  • Average mass236.221 Da
  • Monoisotopic mass236.068466 Da
  • ChemSpider ID4529404

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2S,3S)-3-Hydroxy-2-methyl-7-[(1E)-1-propen-1-yl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dion [German] [ACD/IUPAC Name]
(2S,3S)-3-Hydroxy-2-methyl-7-[(1E)-1-propen-1-yl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione [ACD/IUPAC Name]
(2S,3S)-3-Hydroxy-2-méthyl-7-[(1E)-1-propén-1-yl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyrane-4,5-dione [French] [ACD/IUPAC Name]
(2S,3S)-3-Hydroxy-2-methyl-7-[(1E)-prop-1-en-1-yl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione
10088-95-6 [RN]
4H,5H-Pyrano[4,3-b]pyran-4,5-dione, 2,3-dihydro-3-hydroxy-2-methyl-7-[(1E)-1-propen-1-yl]-, (2S,3S)- [ACD/Index Name]
G01Z2N575M
RADICININ
(2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione
(2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-quinone
More...

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

AIDS012216 [DBID]
AIDS-012216 [DBID]
NCI60_000439 [DBID]
NSC 118343 [DBID]
NSC118343 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 430.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±6.0 kJ/mol
Flash Point: 169.8±22.2 °C
Index of Refraction: 1.577
Molar Refractivity: 57.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.85
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 47.85
Polar Surface Area: 73 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 174.2±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-010  (Modified Grain method)
    MP  (exp database):  221.5 deg C
    Subcooled liquid VP: 9.73E-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):  3.454e+005
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.938E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -7.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6275
   Biowin2 (Non-Linear Model)     :   0.7250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9462  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6777
   Biowin6 (MITI Non-Linear Model):   0.4374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1907
 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):  1.3E-005 Pa (9.73E-008 mm Hg)
  Log Koa (Koawin est  ): 6.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  5.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  4.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0010 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 206.4610 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.642 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.622 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.618750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.187500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     5.955 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.302 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.921 (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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.109E+005  hours   (1.712E+004 days)
    Half-Life from Model Lake : 4.483E+006  hours   (1.868E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.128           1.06         1000       
   Water     46.4            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 367 hr

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