ChemSpider 2D Image | [(E)-{(2E)-3-[(Carboxymethyl)amino]-2-propen-1-ylidene}amino]acetic acid | C7H10N2O4

[(E)-{(2E)-3-[(Carboxymethyl)amino]-2-propen-1-ylidene}amino]acetic acid

  • Molecular FormulaC7H10N2O4
  • Average mass186.165 Da
  • Monoisotopic mass186.064056 Da
  • ChemSpider ID4945596
  • Double-bond stereo - Double-bond stereo


More details:






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

[(E)-{(2E)-3-[(Carboxymethyl)amino]-2-propen-1-yliden}amino]essigsäure [German] [ACD/IUPAC Name]
[(E)-{(2E)-3-[(Carboxymethyl)amino]-2-propen-1-ylidene}amino]acetic acid [ACD/IUPAC Name]
Acide [(E)-{(2E)-3-[(carboxyméthyl)amino]-2-propén-1-ylidène}amino]acétique [French] [ACD/IUPAC Name]
{[(2E)-3-[(CARBOXYMETHYL)AMINO]PROP-2-EN-1-YLIDENE]AMINO}ACETIC ACID
1-Amino-3-imino-N,N'-propene diacetate
23178-20-3 [RN]
AIPD
Glycine, N-(3-((carboxymethyl)amino)-2-propenylidene)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 442.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±6.0 kJ/mol
Flash Point: 221.6±28.7 °C
Index of Refraction: 1.529
Molar Refractivity: 44.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -3.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 143.8±7.0 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) =  -4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-008  (Modified Grain method)
    Subcooled liquid VP: 7.93E-006 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: -4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.35  (KowWin est)
  Log Kaw used:  -11.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9581
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5414  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3936  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6144
   Biowin6 (MITI Non-Linear Model):   0.4880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1260
 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):  0.00106 Pa (7.93E-006 mm Hg)
  Log Koa (Koawin est  ): 7.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00284 
       Octanol/air (Koa) model:  4.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.093 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.000324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0352 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 111.5952 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.06
      Log Koc:  1.881 

 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: -4.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+010  hours   (5.028E+008 days)
    Half-Life from Model Lake : 1.316E+011  hours   (5.485E+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       2.74e-006       2.28         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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