ChemSpider 2D Image | Diisobutyl [hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphonate | C18H31O7P

Diisobutyl [hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphonate

  • Molecular FormulaC18H31O7P
  • Average mass390.408 Da
  • Monoisotopic mass390.180725 Da
  • ChemSpider ID2181638

More details:

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

[Hydroxy(3,4,5-triméthoxyphényl)méthyl]phosphonate de diisobutyle [French] [ACD/IUPAC Name]
Diisobutyl [hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphonate [ACD/IUPAC Name]
Diisobutyl-[hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[hydroxy(3,4,5-trimethoxyphenyl)methyl]-, bis(2-methylpropyl) ester [ACD/Index Name]
430470-91-0 [RN]
bis(2-methylpropoxy)phosphoryl-(3,4,5-trimethoxyphenyl)methanol
bis(2-methylpropyl) [hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphonate

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

MLS000574265 [DBID]
SMR000195856 [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: 491.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 251.0±28.7 °C
Index of Refraction: 1.491
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.64
ACD/KOC (pH 5.5): 271.58
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.64
ACD/KOC (pH 7.4): 271.56
Polar Surface Area: 93 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 345.7±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 4.3E-009 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):  273.7
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1537.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -12.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1161
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3045
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5084
 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):  5.73E-007 Pa (4.3E-009 mm Hg)
  Log Koa (Koawin est  ): 14.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.9619 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.398 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.01
      Log Koc:  1.415 

 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 = 0.109 (BCF = 1.285)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.768E+011  hours   (1.153E+010 days)
    Half-Life from Model Lake : 3.019E+012  hours   (1.258E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       8.44e-006       0.98         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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