ChemSpider 2D Image | BAPTA | C22H24N2O10

BAPTA

  • Molecular FormulaC22H24N2O10
  • Average mass476.433 Da
  • Monoisotopic mass476.143097 Da
  • ChemSpider ID94562

More details:

Featured data source
The Merck Index Online

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

1,2-bis-(2-amino-phenoxy)ethane N,N,N',N'-tetraacetic acid
1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid
1,2-Bis(2-aminophenoxy)ethane-N,N,N′,N′-tetraacetic acid
1,2-Bis(o-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid
2,2'-(Ethylenedioxy)dianiline-N,N,N',N'-tetraacetic acid
2,2',2'',2'''-[1,2-Ethandiylbis(oxy-2,1-phenylennitrilo)]tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-[1,2-Ethanediylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid [ACD/IUPAC Name]
2,2',2'',2'''-[Ethane-1,2-diylbis(oxy-2,1-phenylenenitrilo)]tetraacetic acid
2,2',2'',2'''-[ethane-1,2-diylbis(oxybenzene-2,1-diylnitrilo)]tetraacetic acid
2-{[2-(2-{2-[bis(carboxymethyl)amino]phenoxy}ethoxy)phenyl](carboxymethyl)amino}acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14510_FLUKA [DBID]
A4926_SIGMA [DBID]
AI3-61433 [DBID]
CCRIS 4693 [DBID]
NChemBio.2007.4-comp3 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 766.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 417.4±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 117.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 0.13
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): -5.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 77.5±3.0 dyne/cm
Molar Volume: 318.8±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-017  (Modified Grain method)
    Subcooled liquid VP: 5.96E-014 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):  784.7
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.362 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.708E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -23.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6648
   Biowin2 (Non-Linear Model)     :   0.2435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9789  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2809  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6024
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8180
 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):  7.95E-012 Pa (5.96E-014 mm Hg)
  Log Koa (Koawin est  ): 23.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+005 
       Octanol/air (Koa) model:  1.04E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.1542 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   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    :  8.104E+004
      Log Koc:  4.909 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.705E+021  hours   (2.377E+020 days)
    Half-Life from Model Lake : 6.224E+022  hours   (2.593E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.91e-010       1.06         1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

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