ChemSpider 2D Image | Tetraethyl [(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(phosphonate) | C23H40O7P2

Tetraethyl [(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(phosphonate)

  • Molecular FormulaC23H40O7P2
  • Average mass490.507 Da
  • Monoisotopic mass490.224915 Da
  • ChemSpider ID335600

More details:

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

{[3,5-Bis(2-méthyl-2-propanyl)-4-oxo-2,5-cyclohexadién-1-ylidène]méthylène}bis(phosphonate) de tétraéthyle [French] [ACD/IUPAC Name]
Phosphonic acid, [[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methylene]bis-, tetraethyl ester
Phosphonic acid, P,P'-[[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methylene]bis-, tetraethyl ester [ACD/Index Name]
Tetraethyl [(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(phosphonate)
Tetraethyl {[3,5-bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-ylidene]methylene}bis(phosphonate) [ACD/IUPAC Name]
Tetraethyl-{[3,5-bis(2-methyl-2-propanyl)-4-oxo-2,5-cyclohexadien-1-yliden]methylen}bis(phosphonat) [German] [ACD/IUPAC Name]
[(3,5-Di-tert-butyl-4-oxo-cyclohexa-2,5-dienylidene)-(diethoxy-phosphoryl)-methyl]-phosphonic acid diethyl ester
125931-54-6 [RN]
4-[bis(diethoxyphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
AC1L8DS5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32738019 [DBID]
AIDS142952 [DBID]
AIDS-142952 [DBID]
ChemDiv1_019773 [DBID]
NCI60_021476 [DBID]
NSC661840 [DBID]
ZINC01638214 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 288.0±50.4 °C
Index of Refraction: 1.491
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5659.76
ACD/KOC (pH 5.5): 16898.38
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5659.76
ACD/KOC (pH 7.4): 16898.38
Polar Surface Area: 108 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 432.7±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) =  6.12

 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-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  0.004883
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -10.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1530
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6685  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2800
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0631
 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-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  1.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.1829 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.926E+006
      Log Koc:  6.693 

 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 = 4.013 (BCF = 1.03e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+009  hours   (8.274E+007 days)
    Half-Life from Model Lake : 2.166E+010  hours   (9.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       7.25e-006       1.38         1000       
   Water     1.07            4.32e+003    1000       
   Soil      59              8.64e+003    1000       
   Sediment  39.9            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

Click to predict properties on the Chemicalize site


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