ChemSpider 2D Image | 5-(Aminomethyl)-2-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrole-3-propanoic acid | C20H25N3O8

5-(Aminomethyl)-2-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrole-3-propanoic acid

  • Molecular FormulaC20H25N3O8
  • Average mass435.428 Da
  • Monoisotopic mass435.164154 Da
  • ChemSpider ID141957

More details:

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

1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-2-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)- [ACD/Index Name]
29261-13-0 [RN]
3-[5-{[5-(Aminomethyl)-3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid [ACD/IUPAC Name]
3-[5-{[5-(Aminomethyl)-3-(2-carboxyethyl)-4-(carboxymethyl)-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propansäure [German] [ACD/IUPAC Name]
5-(Aminomethyl)-2-[[4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl]methyl]-4-(carboxymethyl)-1H-pyrrole-3-propanoic acid
Acide 3-[5-{[5-(aminométhyl)-3-(2-carboxyéthyl)-4-(carboxyméthyl)-1H-pyrrol-2-yl]méthyl}-4-(carboxyméthyl)-1H-pyrrol-3-yl]propanoïque [French] [ACD/IUPAC Name]
1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-2-((4-(2-carboxyethyl)-3-(carboxymethyl)-1H-pyrrol-2-yl)methyl)-4-(carboxymethyl)-
1H-PYRROLE-3-PROPANOICACID,5-(AMINOMETHYL)-2-[[4-(2-CARBOXYETHYL)-3-(CARBOXYMETHYL)-1H-PYRROL-2-YL]METHYL]-4-(CARBOXYMETHYL)-
34763-28-5 [RN]
DIPYRROMETHANE COFACTOR
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 744.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 404.1±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -1.82
ACD/LogD (pH 5.5): -5.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 85.5±3.0 dyne/cm
Molar Volume: 288.3±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) =  -3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  761.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  345.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-019  (Modified Grain method)
    Subcooled liquid VP: 3.74E-015 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):  1.824e+004
       log Kow used: -3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.59  (KowWin est)
  Log Kaw used:  -31.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2582
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3455  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4624  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0525
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1007
 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):  4.99E-013 Pa (3.74E-015 mm Hg)
  Log Koa (Koawin est  ): 27.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E+006 
       Octanol/air (Koa) model:  1.24E+015 
   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 = 238.1221 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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    :  3.309E+006
      Log Koc:  6.520 

 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: -3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.853E+029  hours   (4.105E+028 days)
    Half-Life from Model Lake : 1.075E+031  hours   (4.479E+029 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       3.19e-017       1.08         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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