ChemSpider 2D Image | MFCD02729519 | C9H13N3O4

MFCD02729519

  • Molecular FormulaC9H13N3O4
  • Average mass227.217 Da
  • Monoisotopic mass227.090607 Da
  • ChemSpider ID133951

More details:






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

5-(2-AMINO-4,6-DIHYDROXY-5-PYRIMIDINYL)PENTANOIC ACID
5-(2-Amino-4-hydroxy-6-oxo-1,6-dihydro-5-pyrimidinyl)pentanoic acid [ACD/IUPAC Name]
5-(2-Amino-4-hydroxy-6-oxo-1,6-dihydro-5-pyrimidinyl)pentansäure [German] [ACD/IUPAC Name]
5-Pyrimidinepentanoic acid, 2-amino-1,6-dihydro-4-hydroxy-6-oxo- [ACD/Index Name]
62782-57-4 [RN]
Acide 5-(2-amino-4-hydroxy-6-oxo-1,6-dihydro-5-pyrimidinyl)pentanoïque [French] [ACD/IUPAC Name]
MFCD02729519
2-Amino-1,4-dihydro-6-hydroxy-4-oxo-5-pyrimidinepentanoic acid
5-(2-Amino-4,6-dihydroxypyrimidin-5-yl)pentanoic acid
5-(2-AMINO-4-HYDROXY-6-OXO-1H-PYRIMIDIN-5-YL)PENTANOIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 52.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): -4.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 144.4±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 2.59E-012 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):  2022
       log Kow used: -0.14 (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:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.774E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -18.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0809
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1674  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7028
   Biowin6 (MITI Non-Linear Model):   0.6701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6917
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.45E-010 Pa (2.59E-012 mm Hg)
  Log Koa (Koawin est  ): 18.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+003 
       Octanol/air (Koa) model:  4.52E+005 
   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 =  55.0965 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.330 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  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: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.174E+016  hours   (3.823E+015 days)
    Half-Life from Model Lake : 1.001E+018  hours   (4.17E+016 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       1.24e-007       3.44         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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