ChemSpider 2D Image | RM3190000 | C5H5N3O4

RM3190000

  • Molecular FormulaC5H5N3O4
  • Average mass171.111 Da
  • Monoisotopic mass171.028000 Da
  • ChemSpider ID65822

More details:

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

230-514-2 [EINECS]
4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo- [ACD/Index Name]
4-pyrimidinecarboxylic acid, 5-amino-2,6-dihydroxy-
5-Amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid
5-amino-2,6-dihydroxypyrimidine-4-carboxylic acid
5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
5-Amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid [ACD/IUPAC Name]
5-Amino-6-carboxy-2,4-dihydroxypyrimidine
5-Aminoorotic Acid
More...

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

191213_ALDRICH [DBID]
AB-323/25048102 [DBID]
NSC 43249 [DBID]
NSC43249 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.35
ACD/LogD (pH 5.5): -4.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 78.6±3.0 dyne/cm
Molar Volume: 100.6±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) =  -0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  1.376e+004
       log Kow used: -0.78 (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:
       Aliphatic Amines-acid
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (KowWin est)
  Log Kaw used:  -14.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2101  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0297  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.1731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2001
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 14.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  28.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3710 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.207E+013  hours   (9.196E+011 days)
    Half-Life from Model Lake : 2.408E+014  hours   (1.003E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.28e-007       8.56         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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