ChemSpider 2D Image | [1-(4,6-Dimethyl-2-pyrimidinyl)-1H-1,2,3-triazole-4,5-diyl]dimethanol | C10H13N5O2

[1-(4,6-Dimethyl-2-pyrimidinyl)-1H-1,2,3-triazole-4,5-diyl]dimethanol

  • Molecular FormulaC10H13N5O2
  • Average mass235.242 Da
  • Monoisotopic mass235.106918 Da
  • ChemSpider ID2044398

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

[1-(4,6-Dimethyl-2-pyrimidinyl)-1H-1,2,3-triazol-4,5-diyl]dimethanol [German] [ACD/IUPAC Name]
[1-(4,6-Dimethyl-2-pyrimidinyl)-1H-1,2,3-triazole-4,5-diyl]dimethanol [ACD/IUPAC Name]
[1-(4,6-Diméthyl-2-pyrimidinyl)-1H-1,2,3-triazole-4,5-diyl]diméthanol [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4,5-dimethanol, 1-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
(1-(4,6-dimethylpyrimidin-2-yl)-1H-1,2,3-triazole-4,5-diyl)dimethanol
[1-(4,6-Dimethyl-2-pyrimidinyl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol
[1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)-1,2,3-triazol-5-yl]methan-1- ol
[1-(4,6-dimethylpyrimidin-2-yl)-4-(hydroxymethyl)-1H-1,2,3-triazol-5-yl]methanol
[1-(4,6-Dimethylpyrimidin-2-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol
[1-(4,6-dimethylpyrimidin-2-yl)-5-(hydroxymethyl)triazol-4-yl]methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883712 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 549.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 286.4±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 61.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.56
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.56
Polar Surface Area: 97 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 159.1±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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  4.896e+004
       log Kow used: -1.81 (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:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.497E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -15.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0624
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3143
   Biowin6 (MITI Non-Linear Model):   0.1453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2480
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  15.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9131 E-12 cm3/molecule-sec
      Half-Life =     1.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+014  hours   (6.374E+012 days)
    Half-Life from Model Lake : 1.669E+015  hours   (6.954E+013 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       1.01e-008       25.9         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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