ChemSpider 2D Image | Toxopyrimidine | C6H9N3O

Toxopyrimidine

  • Molecular FormulaC6H9N3O
  • Average mass139.155 Da
  • Monoisotopic mass139.074554 Da
  • ChemSpider ID756

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

(4-Amino-2-methyl-5-pyrimidinyl)methanol [ACD/IUPAC Name]
(4-Amino-2-methyl-5-pyrimidinyl)methanol [German] [ACD/IUPAC Name]
(4-Amino-2-méthyl-5-pyrimidinyl)méthanol [French] [ACD/IUPAC Name]
(4-amino-2-methylpyrimidin-5-yl)methanol
4-Amino-5-Hydroxymethyl-2-methylpyrimidine
5-Pyrimidinemethanol, 4-amino-2-methyl- [ACD/Index Name]
73-67-6 [RN]
Toxopyrimidine
(1,3-benzoxazol-7-yl)boronic acid
(4-amino-2-methyl-pyrimidin-5-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G62V17J09J [DBID]
BBV-00026439 [DBID]
BR-29486 [DBID]
C01279 [DBID]
CCRIS 4693 [DBID]
CHEBI:16892 [DBID]
NChemBio.2007.13-comp6 [DBID]
NSC 28247 [DBID]
NSC28247 [DBID]
Oprea1_032125 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-01532]
    • Safety:

      20/21/22 Novochemy [NC-01532]
      20/21/36/37/39 Novochemy [NC-01532]
      GHS07; GHS09 Novochemy [NC-01532]
      H332; H403 Novochemy [NC-01532]
      IRRITANT Matrix Scientific 073519
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-01532]
      R22 Novochemy [NC-01532]
      Warning Novochemy [NC-01532]
    • Chemical Class:

      An aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively. ChEBI CHEBI:16892
    • Compound Source:

      Aegilops tauschii PlantCyc HMP
      Amaranthus hypochondriacus PlantCyc HMP
      Amborella trichopoda PlantCyc HMP
      Anacardium occidentale PlantCyc HMP
      Ananas comosus PlantCyc HMP
      Aquilegia coerulea PlantCyc HMP
      Arabidopsis halleri PlantCyc HMP
      Arabidopsis lyrata PlantCyc HMP
      Arabidopsis thaliana col PlantCyc HMP
      Asparagus officinalis PlantCyc HMP
      Beta vulgaris subsp. vulgaris PlantCyc HMP
      Boechera stricta PlantCyc HMP
      Brachypodium distachyon PlantCyc HMP
      Brassica napus PlantCyc HMP
      Brassica oleracea var. oleracea PlantCyc HMP
      Brassica rapa FPsc PlantCyc HMP
      Brassica rapa subsp. pekinensis PlantCyc HMP
      Calotropis gigantea PlantCyc HMP
      Camptotheca acuminata PlantCyc HMP
      Cannabis sativa PlantCyc HMP
      Capsella grandiflora PlantCyc HMP
      Capsella rubella PlantCyc HMP
      Capsicum annuum PlantCyc HMP
      Carica papaya PlantCyc HMP
      Catharanthus roseus PlantCyc HMP
      Chenopodium quinoa PlantCyc HMP
      Chlamydomonas reinhardtii PlantCyc HMP
      Chromochloris zofingiensis PlantCyc HMP
      Cicer arietinum PlantCyc HMP
      Citrus clementina PlantCyc HMP
      Citrus sinensis PlantCyc HMP
      Coccomyxa subellipsoidea C-169 PlantCyc HMP
      Corchorus capsularis PlantCyc HMP
      Cucumis sativus PlantCyc HMP
      Daucus carota subsp. sativus PlantCyc HMP
      Dianthus caryophyllus PlantCyc HMP
      Eucalyptus grandis PlantCyc HMP
      Eutrema salsugineum PlantCyc HMP
      Fragaria vesca subsp. vesca PlantCyc HMP
      Glycine max PlantCyc HMP
      Gossypium raimondii PlantCyc HMP
      Helianthus annuus PlantCyc HMP
      Hordeum vulgare subsp. vulgare PlantCyc HMP
      Humulus lupulus var. lupulus PlantCyc HMP
      hydroxymethylpyrimidine salvage PlantCyc HMP
      Kalanchoe fedtschenkoi PlantCyc HMP
      Kalanchoe laxiflora PlantCyc HMP
      Leersia perrieri PlantCyc HMP
      Linum usitatissimum PlantCyc HMP
      Lotus japonicus PlantCyc HMP
      Malus domestica PlantCyc HMP
      Manihot esculenta PlantCyc HMP
      Marchantia polymorpha PlantCyc HMP
      Medicago truncatula PlantCyc HMP
      Micromonas pusilla CCMP1545 PlantCyc HMP
      Mimulus guttatus PlantCyc HMP
      Miscanthus sinensis PlantCyc HMP
      Musa acuminata PlantCyc HMP
      Nicotiana tabacum PlantCyc HMP
      Olea europaea var. sylvestris PlantCyc HMP
      Oryza brachyantha PlantCyc HMP
      Oryza glaberrima PlantCyc HMP
      Oryza punctata PlantCyc HMP
      Oryza rufipogon PlantCyc HMP
      Oryza sativa Japonica Group PlantCyc HMP
      Ostreococcus lucimarinus PlantCyc HMP
      Panicum hallii PlantCyc HMP
      Panicum virgatum PlantCyc HMP
      Petunia axillaris PlantCyc HMP
      Phaseolus vulgaris PlantCyc HMP
      Physcomitrella patens PlantCyc HMP
      Populus trichocarpa PlantCyc HMP
      Prunus persica PlantCyc HMP
      Ricinus communis PlantCyc HMP
      Rosa chinensis PlantCyc HMP
      Rosa multiflora PlantCyc HMP
      Salvia miltiorrhiza PlantCyc HMP
      Selaginella moellendorffii PlantCyc HMP
      Setaria italica PlantCyc HMP
      Setaria viridis PlantCyc HMP
      Solanum lycopersicum PlantCyc HMP
      Solanum melongena PlantCyc HMP
      Solanum pennellii PlantCyc HMP
      Solanum tuberosum PlantCyc HMP
      Sorghum bicolor PlantCyc HMP
      Sphagnum fallax PlantCyc HMP
      Spinacia oleracea PlantCyc HMP
      Spirodela polyrhiza PlantCyc HMP
      Thellungiella parvula PlantCyc HMP
      Theobroma cacao PlantCyc HMP
      thiamine formation from pyrithiamine and oxythiamine (yeast) PlantCyc HMP
      thiamine salvage IV (yeast) PlantCyc HMP
      Trifolium pratense PlantCyc HMP
      Triticum aestivum PlantCyc HMP
      Triticum urartu PlantCyc HMP
      Vitis vinifera PlantCyc HMP
      Volvox carteri PlantCyc HMP
      Zea mays subsp. mays PlantCyc HMP
      Zostera marina PlantCyc HMP
    • Bio Activity:

      ATP + 4-amino-2-methyl-5-pyrimidinemethanol -> ADP + 4-amino-2-methyl-5-(phosphooxymethyl)pyrimidine + H+ PlantCyc HMP
      pyrithiamine + an oxidized electron acceptor + H2O -> 4-amino-2-methyl-5-pyrimidinemethanol + 2-(2-methylpyridin-3-yl)ethanol + a reduced electron acceptor PlantCyc HMP
      thiamine + H2O -> 5-(2-hydroxyethyl)-4-methylthiazole + 4-amino-2-methyl-5-pyrimidinemethanol + H+ PlantCyc HMP

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

Density: 1.3±0.1 g/cm3
Boiling Point: 326.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 151.0±23.7 °C
Index of Refraction: 1.618
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.25
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.70
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.02
Polar Surface Area: 72 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 108.3±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-006  (Modified Grain method)
    MP  (exp database):  198 deg C
    Subcooled liquid VP: 0.000122 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: -1.35 (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:
       Aromatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -11.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6609
   Biowin2 (Non-Linear Model)     :   0.6944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8418  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2956
   Biowin6 (MITI Non-Linear Model):   0.1961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2165
 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):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 10.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.00585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6928 E-12 cm3/molecule-sec
      Half-Life =     2.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.505E+010  hours   (6.27E+008 days)
    Half-Life from Model Lake : 1.642E+011  hours   (6.84E+009 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       1.17e-006       54.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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