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(E)-Diisopropyl azodicarboxylate C8H14N2O4 structure

Flashcard maker : Evie Nicholson

Molecular Formula C8H14N2O4
Average mass 202.208 Da
Density 1.2±0.1 g/cm3
Boiling Point 277.0±0.0 °C at 760 mmHg
Flash Point 106.1±0.0 °C
Molar Refractivity 49.3±0.5 cm3
Polarizability 19.5±0.5 10-24cm3
Surface Tension 34.0±7.0 dyne/cm
Molar Volume 174.9±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      4 °C Jean-Claude Bradley Open Melting Point Dataset 6878
      3-5 °C Alfa Aesar L10386
      3-5 °C Oakwood
      [044563]
      4 °C Biosynth Q-200989
      3-5 °C LabNetwork LN00221955
    • Experimental Boiling Point:

      74-75 °C / 0.3 mm (326.0059-327.667 °C / 760 mmHg)
      Alfa Aesar L10386
      75 °C / 0.25 mm (333.3245 °C / 760 mmHg)
      Oakwood
      [044563]
      75 °C / 0.2 mmHg (340.2325 °C / 760 mmHg)
      LabNetwork LN00221955
    • Experimental Flash Point:

      160 °C Alfa Aesar
      106 °C Biosynth Q-200989
      160 °F (71.1111 °C)
      Alfa Aesar L10386
      106 °C Oakwood
      [044563]
      223 °C LabNetwork LN00221955
    • Experimental Gravity:

      20 g/mL Merck Millipore 2519
      20 g/l Merck Millipore 2519, 814566
      1.027 g/mL Biosynth Q-200989
      1.027 g/mL Alfa Aesar L10386
      1.027 g/mL Oakwood
      [044563]
      1.027 g/mL Fluorochem
      106 g/mL Biosynth Q-200989
      1.027 g/l Fluorochem 044563
  • Miscellaneous
    • Safety:

      26-37-57-60 Alfa Aesar L10386
      36/37/38-51/53 Alfa Aesar L10386
      9 Alfa Aesar L10386
      GHS07; GHS08 Biosynth Q-200989
      H315; H319; H335; H351; H373 Biosynth Q-200989
      H315-H319-H335-H411 Alfa Aesar L10386
      P261; P281; P305+P351+P338 Biosynth Q-200989
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L10386
      Warning Alfa Aesar L10386
      Warning Biosynth Q-200989
  • Gas Chromatography
    • Retention Index (Kovats):

      1193 (estimated with error: 89) NIST Spectra mainlib_254231

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

Density: 1.2±0.1 g/cm3
Boiling Point: 277.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 106.1±0.0 °C
Index of Refraction: 1.475
Molar Refractivity: 49.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.15
ACD/KOC (pH 5.5): 407.93
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.15
ACD/KOC (pH 7.4): 407.93
Polar Surface Area: 77 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 34.0±7.0 dyne/cm
Molar Volume: 174.9±7.0 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) = 0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 198.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): -83.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.395 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6036
 log Kow used: 0.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.13E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.741E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.99 (KowWin est)
 Log Kaw used: -2.893 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.883
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6513
 Biowin2 (Non-Linear Model) : 0.5343
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7523 (weeks )
 Biowin4 (Primary Survey Model) : 3.5560 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0109
 Biowin6 (MITI Non-Linear Model): 0.0313
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1861
 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): 48.1 Pa (0.361 mm Hg)
 Log Koa (Koawin est ): 3.883
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.23E-008 
 Octanol/air (Koa) model: 1.87E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.25E-006 
 Mackay model : 4.99E-006 
 Octanol/air (Koa) model: 1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.2931 E-12 cm3/molecule-sec
 Half-Life = 0.554 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.653 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.62E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1014
 Log Koc: 3.006 

 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: 0.99 (estimated)

 Volatilization from Water:
 Henry LC: 3.13E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 28.05 hours (1.169 days)
 Half-Life from Model Lake : 425.2 hours (17.72 days)

 Removal In Wastewater Treatment:
 Total removal: 3.54 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 1.68 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.31 13.3 1000 
 Water 44.5 360 1000 
 Soil 53.1 720 1000 
 Sediment 0.0889 3.24e+003 0 
 Persistence Time: 308 hr




 

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