ChemSpider 2D Image | 2,2'-Iminodiacetamide | C4H9N3O2

2,2'-Iminodiacetamide

  • Molecular FormulaC4H9N3O2
  • Average mass131.133 Da
  • Monoisotopic mass131.069473 Da
  • ChemSpider ID4229283

More details:

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

2,2'-Iminodiacetamid [German] [ACD/IUPAC Name]
2,2'-Iminodiacetamide [ACD/IUPAC Name]
2,2'-Iminodiacétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2'-iminobis- [ACD/Index Name]
2-((carbamoylmethyl)amino)acetamide
2,2'-Azanediyldiacetamide
2-[(carbamoylmethyl)amino]acetamide
21954-96-1 [RN]
MFCD11154607 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 432.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.6±24.6 °C
Index of Refraction: 1.508
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.52
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.69
Polar Surface Area: 98 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 105.0±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) =  -3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-006  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  1e+006
       log Kow used: -3.36 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.36  (KowWin est)
  Log Kaw used:  -11.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2592
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8254  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1127  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7074
   Biowin6 (MITI Non-Linear Model):   0.7477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0704
 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):  0.00583 Pa (4.37E-005 mm Hg)
  Log Koa (Koawin est  ): 7.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000515 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.000866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0293 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.842
      Log Koc:  0.947 

 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: -3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.771E+009  hours   (1.154E+008 days)
    Half-Life from Model Lake : 3.022E+010  hours   (1.259E+009 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       5.83e-006       3.21         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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