ChemSpider 2D Image | MIDA | C5H9NO4

MIDA

  • Molecular FormulaC5H9NO4
  • Average mass147.129 Da
  • Monoisotopic mass147.053162 Da
  • ChemSpider ID19251

More details:

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

2,2'-(Methylimino)diacetic acid [ACD/IUPAC Name]
2,2'-(Methylimino)diessigsäure [German] [ACD/IUPAC Name]
224-557-6 [EINECS]
4408-64-4 [RN]
Acide 2,2'-(méthylimino)diacétique [French] [ACD/IUPAC Name]
Glycine, N-(carboxymethyl)-N-methyl- [ACD/Index Name]
methyliminodiacetic acid
MFCD00004284 [MDL number]
MIDA
MIDA ligand
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

657026_ALDRICH [DBID]
CCRIS 4693 [DBID]
M51008_ALDRICH [DBID]
NCGC00013126 [DBID]
NCI60_000423 [DBID]
NCIStruc1_001758 [DBID]
NCIStruc2_000172 [DBID]
NSC 11773 [DBID]
NSC11773 [DBID]
NSC-11773 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 332.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.3±6.0 kJ/mol
Flash Point: 155.1±23.7 °C
Index of Refraction: 1.508
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -4.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 107.6±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) =  -3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000157 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):  2.745e+005
       log Kow used: -3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1507e+005 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 :   8.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.06  (KowWin est)
  Log Kaw used:  -10.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6176
   Biowin2 (Non-Linear Model)     :   0.4957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3484  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6512
   Biowin6 (MITI Non-Linear Model):   0.6425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1072
 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):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 7.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  6.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.00052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3341 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.833E+008  hours   (3.68E+007 days)
    Half-Life from Model Lake : 9.636E+009  hours   (4.015E+008 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       2.85e-005       3.16         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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