ChemSpider 2D Image | MFCD16988216 | C4H5N3O

MFCD16988216

  • Molecular FormulaC4H5N3O
  • Average mass111.102 Da
  • Monoisotopic mass111.043259 Da
  • ChemSpider ID64106

More details:






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

214-771-8 [EINECS]
4(1H)-pyrimidinone, 6-amino-
4-Amino-6-hydroxypyrimidine
4-Hydroxy-6-aminopyrimidine
4-Pyrimidinol, 6-amino- [ACD/Index Name]
6-Amino-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Amino-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Amino-4-Hydroxypyrimidine
6-Aminopyrimidin-4(1H)-one
More...

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

MFCD00051502 [DBID]
AB-323/25048064 [DBID]
AIDS122391 [DBID]
AIDS-122391 [DBID]
CCRIS 4693 [DBID]
NSC 19868 [DBID]
NSC19868 [DBID]
ZINC05037772 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 351.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 166.6±22.3 °C
Index of Refraction: 1.668
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.90
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 72 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 90.8±3.0 dyne/cm
Molar Volume: 76.6±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) =  -2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-006  (Modified Grain method)
    Subcooled liquid VP: 7.51E-005 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: -2.22 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.22  (KowWin est)
  Log Kaw used:  -8.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4335
   Biowin6 (MITI Non-Linear Model):   0.2559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9793
 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):  0.01 Pa (7.51E-005 mm Hg)
  Log Koa (Koawin est  ): 6.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  8.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  7.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9914 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 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): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184
      Log Koc:  2.265 

 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: -2.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+007  hours   (6.38E+005 days)
    Half-Life from Model Lake : 1.671E+008  hours   (6.961E+006 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       0.000958        2.24         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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