Cyclohexane-1,2-diaminetetraacetic acid C14H22N2O8 structure

C14H22N2O8 structure
Molecular Formula C14H22N2O8
Average mass 346.333 Da
Density 1.5±0.1 g/cm3
Boiling Point 670.8±55.0 °C at 760 mmHg
Flash Point 359.5±31.5 °C
Molar Refractivity 79.2±0.4 cm3
Polarizability 31.4±0.5 10-24cm3
Surface Tension 81.3±5.0 dyne/cm
Molar Volume 232.6±5.0 cm3
  • Miscellaneous
    • Appearance:

      White powder Novochemy
      [NC-30357]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30357]
      36/37/38 Novochemy
      [NC-30357]
      GHS07; GHS09 Novochemy
      [NC-30357]
      H304; H403 Novochemy
      [NC-30357]
      IRRITANT Matrix Scientific 074256
      P301+P310; P337+P313 Novochemy
      [NC-30357]
      R22 Novochemy
      [NC-30357]
      Warning Novochemy
      [NC-30357]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 670.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 107.5±6.0 kJ/mol
Flash Point: 359.5±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -5.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 232.6±5.0 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) = -2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 606.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 322.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.26E-014 (Modified Grain method)
 Subcooled liquid VP: 5.13E-011 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): 3821
 log Kow used: -2.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 50278 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 : 1.60E-023 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.695E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.15 (KowWin est)
 Log Kaw used: -21.184 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.034
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4629
 Biowin2 (Non-Linear Model) : 0.0223
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3826 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3143 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5382
 Biowin6 (MITI Non-Linear Model): 0.0990
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8637
 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): 6.84E-009 Pa (5.13E-011 mm Hg)
 Log Koa (Koawin est ): 19.034
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 439 
 Octanol/air (Koa) model: 2.65E+006 
 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 = 220.3823 E-12 cm3/molecule-sec
 Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.582 Hrs
 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 : 486.8
 Log Koc: 2.687 

 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: -2.15 (estimated)

 Volatilization from Water:
 Henry LC: 1.6E-023 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.81E+019 hours (2.837E+018 days)
 Half-Life from Model Lake : 7.429E+020 hours (3.095E+019 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 2.57e-011 1.16 1000 
 Water 34.5 208 1000 
 Soil 65.5 416 1000 
 Sediment 0.0596 1.87e+003 0 
 Persistence Time: 387 hr




 

Click to predict properties on the Chemicalize site