ChemSpider 2D Image | Hexyl isopropyl (2-hydroxy-2-propanyl)phosphonate | C12H27O4P

Hexyl isopropyl (2-hydroxy-2-propanyl)phosphonate

  • Molecular FormulaC12H27O4P
  • Average mass266.314 Da
  • Monoisotopic mass266.164703 Da
  • ChemSpider ID8905801

More details:

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

(2-Hydroxy-2-propanyl)phosphonate d'hexyle et d'isopropyle [French] [ACD/IUPAC Name]
Hexyl isopropyl (2-hydroxy-2-propanyl)phosphonate [ACD/IUPAC Name]
Hexyl-isopropyl-(2-hydroxy-2-propanyl)phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-(1-hydroxy-1-methylethyl)-, hexyl 1-methylethyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 340.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 159.6±23.2 °C
Index of Refraction: 1.444
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.49
ACD/KOC (pH 5.5): 401.80
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.49
ACD/KOC (pH 7.4): 401.80
Polar Surface Area: 66 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 261.4±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-006  (Modified Grain method)
    Subcooled liquid VP: 1.81E-005 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):  211.2
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8198.8 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 :   5.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.557E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -7.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5453
   Biowin2 (Non-Linear Model)     :   0.3424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2496
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.00796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3842 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1082
      Log Koc:  3.034 

 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 = 1.525 (BCF = 33.51)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.633E+006  hours   (6.805E+004 days)
    Half-Life from Model Lake : 1.782E+007  hours   (7.424E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00462         3.65         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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