ChemSpider 2D Image | Uroerythrin | C25H27N3O6

Uroerythrin

  • Molecular FormulaC25H27N3O6
  • Average mass465.498 Da
  • Monoisotopic mass465.189972 Da
  • ChemSpider ID8474026
  • Double-bond stereo - Double-bond stereo


More details:






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

1,14,15,17-tetrahydro-2,7,13-trimethyl-1,14- dioxo-3-vinyl-16H-tripyrrin-8,12-dipropionic acid
158649-79-7 [RN]
1H-Pyrrole-3-propanoic acid, 2-[(E)-[3-(2-carboxyethyl)-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene]methyl]-5-[(E)-(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl- [ACD/Index Name]
3-[(2E)-2-({3-(2-Carboxyethyl)-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-yliden)methyl]-1H-pyrrol-2-yl}methylen)-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propansäure [German] [ACD/IUPAC Name]
3-[(2E)-2-({3-(2-Carboxyethyl)-4-methyl-5-[(E)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl}methylene)-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid [ACD/IUPAC Name]
Acide 3-[(2E)-2-({3-(2-carboxyéthyl)-4-méthyl-5-[(E)-(4-méthyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidène)méthyl]-1H-pyrrol-2-yl}méthylène)-4-méthyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoïque [French] [ACD/IUPAC Name]
Uroerythrin [Wiki]
(Z,Z)-2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-Pyrrole-3-propanoate
(Z,Z)-2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-Pyrrole-3-propanoic acid
1,14,15,17-tetrahydro-2,7,13-trimethyl-1,14- dioxo-3-vinyl-16H-tripyrrin-8,12-dipropionate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 879.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.9±3.0 kJ/mol
Flash Point: 485.8±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.51
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 335.3±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  808.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-020  (Modified Grain method)
    Subcooled liquid VP: 1.93E-016 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):  9.595
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  361.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.407E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -23.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2009
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6415  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2211  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1086
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8685
 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):  2.57E-014 Pa (1.93E-016 mm Hg)
  Log Koa (Koawin est  ): 25.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+008 
       Octanol/air (Koa) model:  2.29E+013 
   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 = 287.1242 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.822 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   474.024963 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      3.481 Min
   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    :  3.335E+005
      Log Koc:  5.523 

 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: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+022  hours   (7.132E+020 days)
    Half-Life from Model Lake : 1.867E+023  hours   (7.78E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       9.04e-009       0.0545       1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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