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ChemSpider 2D Image | Dimethyl [(4E)-5-(4-hydroxy-3,5-diisopropylphenyl)-2-methyl-3-oxo-4-penten-2-yl]phosphonate | C20H31O5P

Dimethyl [(4E)-5-(4-hydroxy-3,5-diisopropylphenyl)-2-methyl-3-oxo-4-penten-2-yl]phosphonate

  • Molecular FormulaC20H31O5P
  • Average mass382.431 Da
  • Monoisotopic mass382.190918 Da
  • ChemSpider ID8515322

  • Double-bond stereo - Double-bond stereo

More details:

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

[(4E)-5-(4-Hydroxy-3,5-diisopropylphényl)-2-méthyl-3-oxo-4-pentén-2-yl]phosphonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl [(4E)-5-(4-hydroxy-3,5-diisopropylphenyl)-2-methyl-3-oxo-4-penten-2-yl]phosphonate [ACD/IUPAC Name]
Dimethyl-[(4E)-5-(4-hydroxy-3,5-diisopropylphenyl)-2-methyl-3-oxo-4-penten-2-yl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[(3E)-4-[4-hydroxy-3,5-bis(1-methylethyl)phenyl]-1,1-dimethyl-2-oxo-3-buten-1-yl]-, dimethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 248.3±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 619.36
ACD/KOC (pH 5.5): 3467.95
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 619.07
ACD/KOC (pH 7.4): 3466.35
Polar Surface Area: 83 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 345.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  7.367
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.923E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6135
   Biowin2 (Non-Linear Model)     :   0.0734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0261  (months      )
   Biowin4 (Primary Survey Model) :   3.0229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1634
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9465
 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):  6.28E-006 Pa (4.71E-008 mm Hg)
  Log Koa (Koawin est  ): 16.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.478 
       Octanol/air (Koa) model:  3.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1892 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.0292 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.855 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  674.1
      Log Koc:  2.829 

 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 = 2.282 (BCF = 191.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.297E+010  hours   (3.457E+009 days)
    Half-Life from Model Lake : 9.051E+011  hours   (3.771E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       1.26e-006       3.25         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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