ChemSpider 2D Image | Nitro-orotic acid | C5H3N3O6

Nitro-orotic acid

  • Molecular FormulaC5H3N3O6
  • Average mass201.094 Da
  • Monoisotopic mass201.002182 Da
  • ChemSpider ID93393

More details:

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

1,2,3,6-Tetrahydro-5-nitro-2,6-dioxo-4-pyrimidinecarboxylic acid
17687-24-0 [RN]
2,6-dihydroxy-5-nitropyrimidine-4-carboxylic acid
241-671-1 [EINECS]
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-5-nitro-2,6-dioxo- [ACD/Index Name]
4-pyrimidinecarboxylic acid, 2,6-dihydroxy-5-nitro-
5-Nitro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
5-Nitro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
5-Nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
5-nitro-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
More...

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

AIDS081844 [DBID]
AIDS-081844 [DBID]
MFCD00102613 [DBID]
NSC338217 [DBID]
NSC43248 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 37.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -2.16
    ACD/LogD (pH 5.5): -5.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 141 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 103.9±5.0 dyne/cm
    Molar Volume: 102.9±5.0 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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  746.6
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1295e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.762E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -15.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.6892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1194  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2950
   Biowin6 (MITI Non-Linear Model):   0.1048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0229
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2670 E-12 cm3/molecule-sec
      Half-Life =     2.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.080 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.98 (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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.14E+013  hours   (3.392E+012 days)
    Half-Life from Model Lake :  8.88E+014  hours   (3.7E+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       1.34e-008       57.9         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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