ChemSpider 2D Image | 2,2',2''-(1,4,7-Triazonane-1,4,7-triyl)triacetic acid | C12H21N3O6

2,2',2''-(1,4,7-Triazonane-1,4,7-triyl)triacetic acid

  • Molecular FormulaC12H21N3O6
  • Average mass303.312 Da
  • Monoisotopic mass303.143036 Da
  • ChemSpider ID110752

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro- [ACD/Index Name]
2,2',2''-(1,4,7-Triazonan-1,4,7-triyl)triessigsäure [German] [ACD/IUPAC Name]
2,2',2''-(1,4,7-Triazonane-1,4,7-triyl)triacetic acid [ACD/IUPAC Name]
Acide 2,2',2''-(1,4,7-triazonane-1,4,7-triyl)triacétique [French] [ACD/IUPAC Name]
[4,7-BIS(CARBOXYMETHYL)-1,4,7-TRIAZONAN-1-YL]ACETIC ACID
1,4,7-triazacyclononane-1,4,7 triacetic acid
1,4,7-triazacyclononane-1,4,7-triacetic acid
1,4,7-Triazacyclononane-N,N',N''-triacetic acid
1,4,7-triazacyclononane-n,n,n-triaceticacid
1,4,7-triazacyclononane-N,N',N''-triaceticacid
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS152486 [DBID]
AIDS-152486 [DBID]
NCI60_034500 [DBID]
NSC696860 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.8±6.0 kJ/mol
Flash Point: 300.3±30.1 °C
Index of Refraction: 1.531
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -4.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 229.4±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) =  -5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 2.62E-009 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: -5.53 (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 :   2.28E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.146E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.53  (KowWin est)
  Log Kaw used:  -21.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2054
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8583  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3654
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4703
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 15.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.2081 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.192 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  997.2
      Log Koc:  2.999 

 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: -5.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.472E+019  hours   (1.863E+018 days)
    Half-Life from Model Lake : 4.879E+020  hours   (2.033E+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       4.48e-013       0.906        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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