ChemSpider 2D Image | 3-Hydroxy-2,3-dimethyl-2-butanyl butyl(octyl)phosphinate | C18H39O3P

3-Hydroxy-2,3-dimethyl-2-butanyl butyl(octyl)phosphinate

  • Molecular FormulaC18H39O3P
  • Average mass334.474 Da
  • Monoisotopic mass334.263672 Da
  • ChemSpider ID9274850

More details:

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

3-Hydroxy-2,3-dimethyl-2-butanyl butyl(octyl)phosphinate [ACD/IUPAC Name]
3-Hydroxy-2,3-dimethyl-2-butanyl-butyl(octyl)phosphinat [German] [ACD/IUPAC Name]
Butyl(octyl)phosphinate de 3-hydroxy-2,3-diméthyl-2-butanyle [French] [ACD/IUPAC Name]
Phosphinic acid, P-butyl-P-octyl-, 2-hydroxy-1,1,2-trimethylpropyl ester [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 414.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±6.0 kJ/mol
Flash Point: 204.4±29.3 °C
Index of Refraction: 1.452
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4958.81
ACD/KOC (pH 5.5): 15372.49
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4958.81
ACD/KOC (pH 7.4): 15372.49
Polar Surface Area: 56 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 353.8±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  1.074
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.819E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4373
   Biowin2 (Non-Linear Model)     :   0.1824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.1278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6854
 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):  6.93E-005 Pa (5.2E-007 mm Hg)
  Log Koa (Koawin est  ): 11.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  0.0483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.61 
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9163 E-12 cm3/molecule-sec
      Half-Life =     0.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.924E+004
      Log Koc:  4.284 

 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 = 2.235 (BCF = 171.8)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.693E+004  hours   (2789 days)
    Half-Life from Model Lake : 7.302E+005  hours   (3.043E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.13            17.2         1000       
   Water     8.51            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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