ChemSpider 2D Image | 3-[5-{[3-(2-Carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid | C20H24N2O8

3-[5-{[3-(2-Carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC20H24N2O8
  • Average mass420.413 Da
  • Monoisotopic mass420.153259 Da
  • ChemSpider ID4573997

More details:

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

1H-Pyrrole-3-propanoic acid, 2-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-5-methyl- [ACD/Index Name]
3-[5-{[3-(2-Carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid [ACD/IUPAC Name]
3-[5-{[3-(2-Carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[5-{[3-(2-carboxyéthyl)-4-(carboxyméthyl)-5-méthyl-1H-pyrrol-2-yl]méthyl}-4-(carboxyméthyl)-1H-pyrrol-3-yl]propanoïque [French] [ACD/IUPAC Name]
3,8-bis(2-carboxyethyl)-2,7-bis(carboxymethyl)-1-methyldipyrromethane
3,8-bis(carboxymethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionic acid
3,8-bis(carboxymethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionic acid; 3,8-bis(carboxymethyl)-9-methyldipyrromethane-2,7-dipropionic acid
3,8-bis(carboxymethyl)-9-methyldipyrromethane-2,7-dipropionic acid
3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPIONIC ACID
dipyrromethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:30410 [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: 718.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 388.5±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -3.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 284.5±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-016  (Modified Grain method)
    Subcooled liquid VP: 2.02E-013 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):  336.6
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2309 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 :   1.20E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -27.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1662
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2794  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3723  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0561
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5590
 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):  2.69E-011 Pa (2.02E-013 mm Hg)
  Log Koa (Koawin est  ): 28.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  1.38E+016 
   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 = 208.5719 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.279E+006
      Log Koc:  6.358 

 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: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+026  hours   (4.168E+024 days)
    Half-Life from Model Lake : 1.091E+027  hours   (4.547E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.03e-015       1.23         1000       
   Water     27.6            208          1000       
   Soil      72.3            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 416 hr

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