ChemSpider 2D Image | Deoxyradicinin | C12H12O4

Deoxyradicinin

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID4517991

  • Double-bond stereo - Double-bond stereo

More details:

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

(±)-deoxyradicinin
21593-16-8 [RN]
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]
2-Methyl-7-[(1E)-1-propen-1-yl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione [ACD/IUPAC Name]
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]
2-Methyl-7-[(1E)-1-propenyl]-2,3-dihydro-4H,5H-pyrano[4,3-b]pyran-4,5-dione
4H,5H-Pyrano[4,3-b]pyran-4,5-dione, 2,3-dihydro-2-methyl-7-[(1E)-1-propen-1-yl]- [ACD/Index Name]
Deoxyradicinin
DEOXYRADICININ, (+)-
DEOXYRADICININ, (±)-
More...

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

G17IQ9UMN8 [DBID]
UNII:G17IQ9UMN8 [DBID]
6Y30GI62P2 [DBID]
S4H35K8SNS [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 372.9±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 167.4±27.7 °C
Index of Refraction: 1.552
Molar Refractivity: 56.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.67
ACD/KOC (pH 5.5): 88.22
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.67
ACD/KOC (pH 7.4): 88.22
Polar Surface Area: 53 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 176.1±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-006  (Modified Grain method)
    Subcooled liquid VP: 3.7E-005 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):  3.84e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7299 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 :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.071E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4764
   Biowin2 (Non-Linear Model)     :   0.5196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8216  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5715
   Biowin6 (MITI Non-Linear Model):   0.3946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1015
 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):  0.00493 Pa (3.7E-005 mm Hg)
  Log Koa (Koawin est  ): 6.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000608 
       Octanol/air (Koa) model:  3.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0215 
       Mackay model           :  0.0464 
       Octanol/air (Koa) model:  2.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.4589 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 200.9189 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.660 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.639 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): 0.0339 (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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.206E+004  hours   (2586 days)
    Half-Life from Model Lake : 6.772E+005  hours   (2.822E+004 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       0.104           1.08         1000       
   Water     44.5            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0821          3.24e+003    0          
     Persistence Time: 398 hr

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