N-ACRYLOYLTRIS(HYDROXYMETHYL)AMINOMETHANE C7H13NO4 structure

C7H13NO4 structure
Molecular Formula C7H13NO4
Average mass 175.182 Da
Density 1.3±0.1 g/cm3
Boiling Point 510.8±50.0 °C at 760 mmHg
Flash Point 262.7±30.1 °C
Molar Refractivity 42.4±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 56.8±3.0 dyne/cm
Molar Volume 137.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B22854
      36/37/38 Alfa Aesar B22854
      H315-H319-H335 Alfa Aesar B22854
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22854
      Warning Alfa Aesar B22854
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22854

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 262.7±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.35
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.99
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.99
Polar Surface Area: 90 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 137.7±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) = -1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 397.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 153.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.91E-009 (Modified Grain method)
 Subcooled liquid VP: 3.88E-008 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): 6.97e+005
 log Kow used: -1.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.48E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.317E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.26 (KowWin est)
 Log Kaw used: -13.218 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.958
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1666
 Biowin2 (Non-Linear Model) : 0.9922
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0256 (weeks )
 Biowin4 (Primary Survey Model) : 4.0353 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0354
 Biowin6 (MITI Non-Linear Model): 0.9585
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1897
 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): 5.17E-006 Pa (3.88E-008 mm Hg)
 Log Koa (Koawin est ): 11.958
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.58 
 Octanol/air (Koa) model: 0.223 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.954 
 Mackay model : 0.979 
 Octanol/air (Koa) model: 0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.1876 E-12 cm3/molecule-sec
 Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.721 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -1.26 (estimated)

 Volatilization from Water:
 Henry LC: 1.48E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.236E+011 hours (2.182E+010 days)
 Half-Life from Model Lake : 5.712E+012 hours (2.38E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 9.19e-007 8.91 1000 
 Water 39 360 1000 
 Soil 61 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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