(Dimethylamino)methyl methacrylate C7H13NO2 structure

C7H13NO2 structure
Molecular Formula C7H13NO2
Average mass 143.184 Da
Density 1.0±0.1 g/cm3
Boiling Point 161.5±23.0 °C at 760 mmHg
Flash Point 54.0±13.5 °C
Molar Refractivity 39.5±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 28.6±3.0 dyne/cm
Molar Volume 149.7±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 161.5±23.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 54.0±13.5 °C
Index of Refraction: 1.441
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 32.57
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.57
ACD/KOC (pH 7.4): 86.08
Polar Surface Area: 30 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 149.7±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) = 1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 162.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.28 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.09e+005
 log Kow used: 1.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.9891e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.43E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.941E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.03 (KowWin est)
 Log Kaw used: -4.233 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.263
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6483
 Biowin2 (Non-Linear Model) : 0.9444
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7682 (weeks )
 Biowin4 (Primary Survey Model) : 3.5821 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6081
 Biowin6 (MITI Non-Linear Model): 0.6326
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4267
 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): 277 Pa (2.08 mm Hg)
 Log Koa (Koawin est ): 5.263
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.08E-008 
 Octanol/air (Koa) model: 4.5E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.91E-007 
 Mackay model : 8.65E-007 
 Octanol/air (Koa) model: 3.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 100.5535 E-12 cm3/molecule-sec
 Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.276 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 6.28E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 22.6
 Log Koc: 1.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.360E-002 L/mol-sec
 Kb Half-Life at pH 8: 339.846 days 
 Kb Half-Life at pH 7: 9.304 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.094 (BCF = 1.24)
 log Kow used: 1.03 (estimated)

 Volatilization from Water:
 Henry LC: 1.43E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 491.2 hours (20.46 days)
 Half-Life from Model Lake : 5458 hours (227.4 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.329 2.31 1000 
 Water 43.9 360 1000 
 Soil 55.6 720 1000 
 Sediment 0.0886 3.24e+003 0 
 Persistence Time: 352 hr




 

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