2-(2,2-Bis{[2-(acryloyloxy)ethoxy]methyl}butoxy)ethyl acrylate C21H32O9 structure

C21H32O9 structure
Molecular Formula C21H32O9
Average mass 428.473 Da
Density 1.1±0.1 g/cm3
Boiling Point 498.5±45.0 °C at 760 mmHg
Flash Point 212.2±28.8 °C
Molar Refractivity 109.0±0.3 cm3
Polarizability 43.2±0.5 10-24cm3
Surface Tension 37.1±3.0 dyne/cm
Molar Volume 390.0±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 212.2±28.8 °C
Index of Refraction: 1.471
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.85
ACD/KOC (pH 5.5): 538.02
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.85
ACD/KOC (pH 7.4): 538.02
Polar Surface Area: 107 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 390.0±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) = 2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 429.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.54E-007 (Modified Grain method)
 Subcooled liquid VP: 1.56E-006 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): 36.88
 log Kow used: 2.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 429.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acrylates
 Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.26E-015 atm-m3/mole
 Group Method: 6.43E-020 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.354E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.04 (KowWin est)
 Log Kaw used: -13.034 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.074
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1599
 Biowin2 (Non-Linear Model) : 0.0548
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4348 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7338 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0909
 Biowin6 (MITI Non-Linear Model): 0.8950
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2357
 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): 0.000208 Pa (1.56E-006 mm Hg)
 Log Koa (Koawin est ): 15.074
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0144 
 Octanol/air (Koa) model: 291 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.343 
 Mackay model : 0.536 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 76.4922 E-12 cm3/molecule-sec
 Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.678 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.525000 E-17 cm3/molecule-sec
 Half-Life = 2.183 Days (at 7E11 mol/cm3)
 Half-Life = 52.389 Hrs
 Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 76.25
 Log Koc: 1.882 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.594E-001 L/mol-sec
 Kb Half-Life at pH 8: 50.311 days 
 Kb Half-Life at pH 7: 1.377 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.870 (BCF = 7.422)
 log Kow used: 2.04 (estimated)

 Volatilization from Water:
 Henry LC: 6.43E-020 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.885E+016 hours (7.853E+014 days)
 Half-Life from Model Lake : 2.056E+017 hours (8.567E+015 days)

 Removal In Wastewater Treatment:
 Total removal: 2.28 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.19 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 9.68e-013 3.15 1000 
 Water 22.3 900 1000 
 Soil 77.6 1.8e+003 1000 
 Sediment 0.0903 8.1e+003 0 
 Persistence Time: 1.44e+003 hr




 

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