Aminoadipic acid C6H11NO4 structure – Flashcards

Flashcard maker : Kieran Carr

Molecular Formula C6H11NO4
Average mass 161.156 Da
Density 1.3±0.1 g/cm3
Boiling Point 364.0±32.0 °C at 760 mmHg
Flash Point 173.9±25.1 °C
Molar Refractivity 36.5±0.3 cm3
Polarizability 14.5±0.5 10-24cm3
Surface Tension 63.2±3.0 dyne/cm
Molar Volume 120.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      203-205 °C (Decomposes, Literature) Indofine
      [04-243]
      196-198 °C (Literature) Indofine
      [04-242]
      196-198 °C Alfa Aesar L12717
      196 °C Biosynth A-4920
      196-198 °C (Literature) Indofine
      [04-242]
      ,
      [04-242]
      ,
      [04-243]
      203-205 °C (Decomposes, Literature) Indofine
      [04-243]
      ,
      [04-242]
      ,
      [04-243]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-06409]
      ,
      [NC-39183]
    • Safety:

      20/21/22 Novochemy
      [NC-06409]
      ,
      [NC-39183]
      20/21/36/37/39 Novochemy
      [NC-06409]
      ,
      [NC-39183]
      GHS07; GHS09 Novochemy
      [NC-06409]
      ,
      [NC-39183]
      H332; H403 Novochemy
      [NC-06409]
      ,
      [NC-39183]
      P332+P313; P305+P351+P338 Novochemy
      [NC-06409]
      ,
      [NC-39183]
      Warning Novochemy
      [NC-06409]
      ,
      [NC-39183]
      Xn Novochemy
      [NC-06409]
      ,
      [NC-39183]
  • Gas Chromatography
    • Retention Index (Kovats):

      1509 (estimated with error: 89) NIST Spectra mainlib_257770, mainlib_234686, replib_257666, replib_133011

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

Density: 1.3±0.1 g/cm3
Boiling Point: 364.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.0±6.0 kJ/mol
Flash Point: 173.9±25.1 °C
Index of Refraction: 1.515
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): -3.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 120.9±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) = -3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 370.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 238.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.06E-007 (Modified Grain method)
 Subcooled liquid VP: 4.18E-005 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): 4.099e+005
 log Kow used: -3.34 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2200 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 62370 mg/L
 Wat Sol (Exper. database match) = 2200.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.96E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.066E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -3.34 (KowWin est)
 Log Kaw used: -12.096 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.756
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9700
 Biowin2 (Non-Linear Model) : 0.9576
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5967 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.4296 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7259
 Biowin6 (MITI Non-Linear Model): 0.7401
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2990
 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): 0.00557 Pa (4.18E-005 mm Hg)
 Log Koa (Koawin est ): 8.756
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000538 
 Octanol/air (Koa) model: 0.00014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0191 
 Mackay model : 0.0413 
 Octanol/air (Koa) model: 0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.3715 E-12 cm3/molecule-sec
 Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.029 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.68
 Log Koc: 1.426 

 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: -3.34 (estimated)

 Volatilization from Water:
 Henry LC: 1.96E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.792E+010 hours (1.58E+009 days)
 Half-Life from Model Lake : 4.137E+011 hours (1.724E+010 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 7.14e-007 6.06 1000 
 Water 34.5 208 1000 
 Soil 65.5 416 1000 
 Sediment 0.0596 1.87e+003 0 
 Persistence Time: 387 hr




 

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