ChemSpider 2D Image | DTPA anhydride | C14H19N3O8

DTPA anhydride

  • Molecular FormulaC14H19N3O8
  • Average mass357.316 Da
  • Monoisotopic mass357.117218 Da
  • ChemSpider ID91101

More details:






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

23911-26-4 [RN]
Cyclic dtpa anhydride
Diethylenetriaminepentaacetic dianhydride
DTPA anhydride
DTPA dianhydride
Glycine, N,N-bis[2-(2,6-dioxo-4-morpholinyl)ethyl]- [ACD/Index Name]
MFCD00010697 [MDL number]
N,N-Bis[2-(2,6-dioxo-4-morpholinyl)ethyl]glycin [German] [ACD/IUPAC Name]
N,N-Bis[2-(2,6-dioxo-4-morpholinyl)ethyl]glycine
More...

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

WNM9RLH5X9 [DBID]
284025_ALDRICH [DBID]
32326_FLUKA [DBID]
AIDS088206 [DBID]
AIDS-088206 [DBID]
D6148_SIGMA [DBID]
NSC 379317 [DBID]
NSC379317 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 656.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 350.6±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -2.08
ACD/LogD (pH 5.5): -4.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 244.6±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) =  -4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-010 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):  2.535e+005
       log Kow used: -4.36 (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 :   9.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.36  (KowWin est)
  Log Kaw used:  -15.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0343
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0097  (months      )
   Biowin4 (Primary Survey Model) :   2.8538  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0982
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5518
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 11.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.5417 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.787 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    :  43.19
      Log Koc:  1.635 

 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: -4.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+014  hours   (4.789E+012 days)
    Half-Life from Model Lake : 1.254E+015  hours   (5.224E+013 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       1.06e-006       0.993        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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