Bis[2-(methacryloyloxy)ethyl] phosphate C12H19O8P structure

Flashcard maker : Lily Taylor

C12H19O8P structure
Molecular Formula C12H19O8P
Average mass 322.248 Da
Density 1.3±0.1 g/cm3
Boiling Point 438.2±55.0 °C at 760 mmHg
Flash Point 218.8±31.5 °C
Molar Refractivity 72.2±0.3 cm3
Polarizability 28.6±0.5 10-24cm3
Surface Tension 42.4±3.0 dyne/cm
Molar Volume 257.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-110818
      H315; H319; H335 Biosynth W-110818
      P261; P305+P351+P338 Biosynth W-110818
      Warning Biosynth W-110818

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±6.0 kJ/mol
Flash Point: 218.8±31.5 °C
Index of Refraction: 1.472
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 257.7±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) = 1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 395.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 31.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.21E-007 (Modified Grain method)
 Subcooled liquid VP: 2.51E-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): 841.6
 log Kow used: 1.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.31E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.113E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.21 (KowWin est)
 Log Kaw used: -12.663 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.873
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9425
 Biowin2 (Non-Linear Model) : 0.9986
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7675 (weeks )
 Biowin4 (Primary Survey Model) : 3.8407 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6641
 Biowin6 (MITI Non-Linear Model): 0.4964
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8305
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.35E-005 Pa (2.51E-007 mm Hg)
 Log Koa (Koawin est ): 13.873
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0896 
 Octanol/air (Koa) model: 18.3 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.764 
 Mackay model : 0.878 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 87.1698 E-12 cm3/molecule-sec
 Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.472 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
 Half-Life = 0.504 Days (at 7E11 mol/cm3)
 Half-Life = 12.090 Hrs
 Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.145E+004
 Log Koc: 4.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.400E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.569 years 
 Kb Half-Life at pH 7: 15.688 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = -0.549 (BCF = 0.2828)
 log Kow used: 1.21 (estimated)

 Volatilization from Water:
 Henry LC: 5.31E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.979E+011 hours (8.247E+009 days)
 Half-Life from Model Lake : 2.159E+012 hours (8.997E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 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 5.26e-007 2.37 1000 
 Water 32.6 360 1000 
 Soil 67.3 720 1000 
 Sediment 0.0688 3.24e+003 0 
 Persistence Time: 624 hr




 

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