ChemSpider 2D Image | [5-{(E)-[3-(Carboxymethyl)-2,4,6-trioxodihydro-5(2H,4H)-pyrimidinylidene]amino}-2,4,6-trioxotetrahydro-1(2H)-pyrimidinyl]acetic acid | C12H9N5O10

[5-{(E)-[3-(Carboxymethyl)-2,4,6-trioxodihydro-5(2H,4H)-pyrimidinylidene]amino}-2,4,6-trioxotetrahydro-1(2H)-pyrimidinyl]acetic acid

  • Molecular FormulaC12H9N5O10
  • Average mass383.227 Da
  • Monoisotopic mass383.034943 Da
  • ChemSpider ID115050

  • Double-bond stereo - Double-bond stereo

More details:

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

[5-{(E)-[3-(Carboxymethyl)-2,4,6-trioxodihydro-5(2H,4H)-pyrimidinyliden]amino}-2,4,6-trioxotetrahydro-1(2H)-pyrimidinyl]essigsäure [German] [ACD/IUPAC Name]
[5-{(E)-[3-(Carboxymethyl)-2,4,6-trioxodihydro-5(2H,4H)-pyrimidinylidene]amino}-2,4,6-trioxotetrahydro-1(2H)-pyrimidinyl]acetic acid [ACD/IUPAC Name]
1(2H)-Pyrimidineacetic acid, 5-[[(5E)-1-(carboxymethyl)tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene]amino]tetrahydro-2,4,6-trioxo- [ACD/Index Name]
Acide [5-{(E)-[3-(carboxyméthyl)-2,4,6-trioxodihydro-5(2H,4H)-pyrimidinylidène]amino}-2,4,6-trioxotétrahydro-1(2H)-pyrimidinyl]acétique [French] [ACD/IUPAC Name]
1(2H)-Pyrimidineacetic acid, 5-((1-(carboxymethyl)hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino)tetrahydro-2,4,6-trioxo-
123533-63-1 [RN]
PDAA
Purpurate-3,3'-diacetic acid

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.837
Molar Refractivity: 78.3±0.5 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -3.42
ACD/LogD (pH 5.5): -7.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 124.7±7.0 dyne/cm
Molar Volume: 177.3±7.0 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) =  -3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  973.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-025  (Modified Grain method)
    Subcooled liquid VP: 4.83E-021 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):  1e+006
       log Kow used: -3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.755E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.19  (KowWin est)
  Log Kaw used:  -31.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7105
   Biowin2 (Non-Linear Model)     :   0.2410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0815  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0456
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3011
 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):  6.44E-019 Pa (4.83E-021 mm Hg)
  Log Koa (Koawin est  ): 28.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+012 
       Octanol/air (Koa) model:  1.21E+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 =  11.8753 E-12 cm3/molecule-sec
      Half-Life =     0.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.808 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    :  65.39
      Log Koc:  1.815 

 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: -3.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.559E+030  hours   (1.483E+029 days)
    Half-Life from Model Lake : 3.883E+031  hours   (1.618E+030 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       4.44e-012       21.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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