ChemSpider 2D Image | Diethyl 3,5-Di-tert-butyl-4-hydroxybenzylphosphonate | C19H33O4P

Diethyl 3,5-Di-tert-butyl-4-hydroxybenzylphosphonate

  • Molecular FormulaC19H33O4P
  • Average mass356.437 Da
  • Monoisotopic mass356.211639 Da
  • ChemSpider ID63600

More details:

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

[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzyl]phosphonate de diéthyle [French] [ACD/IUPAC Name]
213-551-9 [EINECS]
976-56-7 [RN]
diethyl (3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate
DIETHYL (3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)METHYLPHOSPHONATE
diethyl [(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]phosphonate
Diethyl [4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]phosphonate [ACD/IUPAC Name]
Diethyl 3,5-Di-tert-butyl-4-hydroxybenzylphosphonate
Diethyl P-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]phosphonate
Diethyl-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]phosphonat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

V6MOU97T5J [DBID]
A3613/0153175 [DBID]
AIDS135412 [DBID]
AIDS-135412 [DBID]
EU-0001821 [DBID]
LS-181725 [DBID]
NSC635180 [DBID]
UNII:V6MOU97T5J [DBID]
UNII-V6MOU97T5J [DBID]
ZINC01624286 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 417.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 206.0±25.4 °C
Index of Refraction: 1.492
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2619.96
ACD/KOC (pH 5.5): 9736.68
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2619.90
ACD/KOC (pH 7.4): 9736.46
Polar Surface Area: 66 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 340.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 4.21E-007 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):  2.572
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -8.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3258
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0436  (months      )
   Biowin4 (Primary Survey Model) :   3.0663  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0860
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5344
 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):  5.61E-005 Pa (4.21E-007 mm Hg)
  Log Koa (Koawin est  ): 12.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  1.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8960 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3220
      Log Koc:  3.508 

 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 = 2.387 (BCF = 243.7)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.987E+006  hours   (3.745E+005 days)
    Half-Life from Model Lake : 9.804E+007  hours   (4.085E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0016          4.51         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.15            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site


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