ChemSpider 2D Image | 3,6-Dihydroxy-3-methyl-1-(6-oxo-3,6-dihydro-2H-pyran-2-yl)-1,7,9,11-tridecatetraen-4-yl dihydrogen phosphate | C19H27O8P

3,6-Dihydroxy-3-methyl-1-(6-oxo-3,6-dihydro-2H-pyran-2-yl)-1,7,9,11-tridecatetraen-4-yl dihydrogen phosphate

  • Molecular FormulaC19H27O8P
  • Average mass414.387 Da
  • Monoisotopic mass414.144348 Da
  • ChemSpider ID121040

More details:

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

2H-Pyran-2-one, 6-[3,6-dihydroxy-3-methyl-4-(phosphonooxy)-1,7,9,11-tridecatetraen-1-yl]-5,6-dihydro- [ACD/Index Name]
3,6-Dihydroxy-3-methyl-1-(6-oxo-3,6-dihydro-2H-pyran-2-yl)-1,7,9,11-tridecatetraen-4-yl dihydrogen phosphate [ACD/IUPAC Name]
3,6-Dihydroxy-3-methyl-1-(6-oxo-3,6-dihydro-2H-pyran-2-yl)-1,7,9,11-tridecatetraen-4-yldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de 3,6-dihydroxy-3-méthyl-1-(6-oxo-3,6-dihydro-2H-pyran-2-yl)-1,7,9,11-tridécatétraén-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 687.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.3±6.0 kJ/mol
Flash Point: 369.7±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 306.9±3.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  110.5
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8926.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -17.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8077
   Biowin2 (Non-Linear Model)     :   0.9200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0948
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7919
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 19.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.85E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 438.1493 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 452.2093 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   17.576 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   17.030 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.539999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.677500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   218.864 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   190.174 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.155E+005
      Log Koc:  5.855 

 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 = 0.520 (BCF = 3.312)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+016  hours   (8.389E+014 days)
    Half-Life from Model Lake : 2.196E+017  hours   (9.151E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       6.54e-009       0.505        1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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