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ChemSpider 2D Image | DIETHYL IODOMETHYLPHOSPHONATE | C5H12IO3P

DIETHYL IODOMETHYLPHOSPHONATE

  • Molecular FormulaC5H12IO3P
  • Average mass278.025 Da
  • Monoisotopic mass277.956879 Da
  • ChemSpider ID74555

More details:






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

(Iodométhyl)phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (iodomethyl)phosphonate [ACD/IUPAC Name]
DIETHYL IODOMETHYLPHOSPHONATE
Diethyl-(iodmethyl)phosphonat [German] [ACD/IUPAC Name]
MFCD00041386 [MDL number]
Phosphonic acid, (iodomethyl)-, diethyl ester
Phosphonic acid, P-(iodomethyl)-, diethyl ester [ACD/Index Name]
1-[ethoxy(iodomethyl)phosphoryl]oxyethane
10419-77-9 [RN]
233-895-3 [EINECS]
More...

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

ZINC02168535 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 261.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 111.8±22.6 °C
Index of Refraction: 1.494
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.68
ACD/KOC (pH 5.5): 120.70
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.68
ACD/KOC (pH 7.4): 120.70
Polar Surface Area: 45 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 166.8±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00545  (Modified Grain method)
    Subcooled liquid VP: 0.00593 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):  1696
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74451 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 :   1.64E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6152
   Biowin2 (Non-Linear Model)     :   0.2810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0341
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  0.791 Pa (0.00593 mm Hg)
  Log Koa (Koawin est  ): 6.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-006 
       Octanol/air (Koa) model:  5.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000303 
       Octanol/air (Koa) model:  4.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1236 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26
      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 = 0.190 (BCF = 1.547)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5954  hours   (248.1 days)
    Half-Life from Model Lake :  6.51E+004  hours   (2712 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.414           6.56         1000       
   Water     45.7            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 669 hr




                    

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