ChemSpider 2D Image | UW7361000 | C4H5N3O2

UW7361000

  • Molecular FormulaC4H5N3O2
  • Average mass127.101 Da
  • Monoisotopic mass127.038177 Da
  • ChemSpider ID59519

More details:

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

200-256-5 [EINECS]
224-603-5 [EINECS]
2-Amino-4,6-pyrimidinediol [ACD/IUPAC Name]
2-Amino-6-hydroxy-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Amino-6-hydroxy-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Amino-6-hydroxy-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4,6-Pyrimidinediol, 2-amino- [ACD/Index Name]
4425-67-6 [RN]
56-09-7 [RN]
MFCD00006094 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

195697 [DBID]
A50401_ALDRICH [DBID]
BAS 00293369 [DBID]
CCRIS 4693 [DBID]
NSC 15920 [DBID]
NSC15920 [DBID]
NSC18692 [DBID]
ZINC02015904 [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: 540.1±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 280.4±30.9 °C
    Index of Refraction: 1.746
    Molar Refractivity: 30.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.78
    ACD/LogD (pH 5.5): -4.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 126.2±3.0 dyne/cm
    Molar Volume: 75.0±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  7.434e+004
       log Kow used: -1.41 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -13.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0559
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0240  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9992  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6280
   Biowin6 (MITI Non-Linear Model):   0.6846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3274
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 12.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  0.662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8890 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.859 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.854
      Log Koc:  0.268 

 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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.87E+012  hours   (7.791E+010 days)
    Half-Life from Model Lake :  2.04E+013  hours   (8.499E+011 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       4.5e-007        5.52         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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