ChemSpider 2D Image | Diisobutyl (hydroxymethyl)phosphonate | C9H21O4P

Diisobutyl (hydroxymethyl)phosphonate

  • Molecular FormulaC9H21O4P
  • Average mass224.234 Da
  • Monoisotopic mass224.117752 Da
  • ChemSpider ID209922

More details:

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

(Hydroxyméthyl)phosphonate de diisobutyle [French] [ACD/IUPAC Name]
Diisobutyl (hydroxymethyl)phosphonate [ACD/IUPAC Name]
Diisobutyl-(hydroxymethyl)phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-(hydroxymethyl)-, bis(2-methylpropyl) ester [ACD/Index Name]
41304-46-5 [RN]
5395-37-9 [RN]
BIS(2-METHYLPROPOXY)PHOSPHORYLMETHANOL
BIS(2-METHYLPROPYL)(HYDROXYMETHYL)PHOSPHONATE

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

NSC46369 [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: 296.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.2±6.0 kJ/mol
Flash Point: 133.1±22.6 °C
Index of Refraction: 1.437
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.70
ACD/KOC (pH 5.5): 70.88
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.70
ACD/KOC (pH 7.4): 70.88
Polar Surface Area: 66 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 212.2±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-005  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  2.422e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7211e+005 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 :   2.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.442E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -7.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7995
   Biowin2 (Non-Linear Model)     :   0.7196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2547
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3968
 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):  0.0117 Pa (8.8E-005 mm Hg)
  Log Koa (Koawin est  ): 8.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  0.000135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00915 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9521 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.4
      Log Koc:  2.325 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.507E+006  hours   (1.461E+005 days)
    Half-Life from Model Lake : 3.826E+007  hours   (1.594E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00571         4.59         1000       
   Water     36.4            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 593 hr

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