ChemSpider 2D Image | Dibutyl methylphosphonate | C9H21O3P

Dibutyl methylphosphonate

  • Molecular FormulaC9H21O3P
  • Average mass208.235 Da
  • Monoisotopic mass208.122833 Da
  • ChemSpider ID16100

More details:

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

2404-73-1 [RN]
Dibutyl methanephosphonate
Dibutyl methylphosphonate [ACD/IUPAC Name]
Dibutyl-methylphosphonat [German] [ACD/IUPAC Name]
di-n-Butyl methanephosphonate
Méthylphosphonate de dibutyle [French] [ACD/IUPAC Name]
Phosphonic acid, P-methyl-, dibutyl ester [ACD/Index Name]
1-[butoxy(methyl)phosphoryl]oxybutane
DBMP
Dibut-1-yl methylphosphonate
More...

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

ZINC02038652 [DBID]
  • Miscellaneous

    • Safety:

      10-36/37/38 Alfa Aesar 30467
      3 Alfa Aesar 30467
      7-26-33-37-43-60 Alfa Aesar 30467
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar 30467
      H226-H315-H319-H335 Alfa Aesar 30467
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 30467
      Warning Alfa Aesar 30467
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1363 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; Start time: 3 min; CAS no: 2404731; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sokolowski, M.S.; Sliwakowski, M., High resolution gas chromatographic separation and low resolution mass spectra of homologous series of methylphosphonates, Chem. Anal. (Warsaw), 41, 1996, 763-770.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 264.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 127.8±39.1 °C
Index of Refraction: 1.420
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.28
ACD/KOC (pH 5.5): 289.42
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.28
ACD/KOC (pH 7.4): 289.42
Polar Surface Area: 45 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 214.0±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) =  2.36
    Log Kow (Exper. database match) =  3.26
       Exper. Ref:  Krikorian,SE et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  65.24
       log Kow used: 3.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8000 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7786.7 mg/L
    Wat Sol (Exper. database match) =  8000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.452E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (exp database)
  Log Kaw used:  -3.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8653
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3357  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3904
   Biowin6 (MITI Non-Linear Model):   0.2993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1179
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 6.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  1.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.000128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6959 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.5
      Log Koc:  2.180 

 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 = 1.810 (BCF = 64.6)
       log Kow used: 3.26 (expkow database)

 Volatilization from Water:
    Henry LC:  6.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        125  hours   (5.208 days)
    Half-Life from Model Lake :       1485  hours   (61.86 days)

 Removal In Wastewater Treatment:
    Total removal:               8.96  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.45  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.795           4.87         1000       
   Water     27.5            208          1000       
   Soil      71.2            416          1000       
   Sediment  0.537           1.87e+003    0          
     Persistence Time: 279 hr

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