Tetraxetan C16H28N4O8 structure

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C16H28N4O8 structure
Molecular Formula C16H28N4O8
Average mass 404.415 Da
Density 1.3±0.1 g/cm3
Boiling Point 701.6±60.0 °C at 760 mmHg
Flash Point 378.1±32.9 °C
Molar Refractivity 94.7±0.3 cm3
Polarizability 37.6±0.5 10-24cm3
Surface Tension 55.6±3.0 dyne/cm
Molar Volume 305.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      225 °C (Decomposes) LabNetwork LN00222059
    • Experimental Boiling Point:

      402.5 °C Biosynth J-650232
    • Experimental Gravity:

      211.4 g/mL Biosynth J-650232
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      267 °C TCI T1875

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

Density: 1.3±0.1 g/cm3
Boiling Point: 701.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 111.9±6.0 kJ/mol
Flash Point: 378.1±32.9 °C
Index of Refraction: 1.532
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -5.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 305.9±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) = -6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 674.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 332.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.71E-016 (Modified Grain method)
 Subcooled liquid VP: 8.24E-013 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): 1e+006
 log Kow used: -6.58 (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:
 Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.23E-030 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.442E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -6.58 (KowWin est)
 Log Kaw used: -28.040 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.460
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0247
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7447 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6545 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2498
 Biowin6 (MITI Non-Linear Model): 0.0126
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -3.5724
 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): 1.1E-010 Pa (8.24E-013 mm Hg)
 Log Koa (Koawin est ): 21.460
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.73E+004 
 Octanol/air (Koa) model: 7.08E+008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 377.6108 E-12 cm3/molecule-sec
 Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.394 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.367E+004
 Log Koc: 4.374 

 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: -6.58 (estimated)

 Volatilization from Water:
 Henry LC: 2.23E-030 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.28E+026 hours (2.2E+025 days)
 Half-Life from Model Lake : 5.76E+027 hours (2.4E+026 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 9.48e-017 0.68 1000 
 Water 46.5 900 1000 
 Soil 53.5 1.8e+003 1000 
 Sediment 0.0892 8.1e+003 0 
 Persistence Time: 973 hr

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