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ChemSpider 2D Image | (1-Methyl-1H-1,2,4-triazol-5-yl)methanol | C4H7N3O

(1-Methyl-1H-1,2,4-triazol-5-yl)methanol

  • Molecular FormulaC4H7N3O
  • Average mass113.118 Da
  • Monoisotopic mass113.058914 Da
  • ChemSpider ID9248526

More details:






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

(1-Methyl-1H-1,2,4-triazol-5-yl)methanol [ACD/IUPAC Name]
(1-Methyl-1H-1,2,4-triazol-5-yl)methanol [German] [ACD/IUPAC Name]
(1-Méthyl-1H-1,2,4-triazol-5-yl)méthanol [French] [ACD/IUPAC Name]
(2-Methyl-2H-[1,2,4]triazol-3-yl)-methanol
1H-1,2,4-Triazole-5-methanol, 1-methyl- [ACD/Index Name]
MFCD06738804 [MDL number]
(1-methyl-1h-1,2,4-triazol-5-yl)methanol(wxc09100)
(2-methyl-1,2,4-triazol-3-yl)methanol
(2-methyl-2h- 1,2,4 triazol-3-yl)-methanol
(2-methyl-2H-[1,2,4]-triazol-3-yl)-methanol
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 296.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 133.3±27.9 °C
Index of Refraction: 1.605
Molar Refractivity: 29.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.63
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.65
Polar Surface Area: 51 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 84.7±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00718  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  9.831e+005
       log Kow used: -1.13 (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 :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8524
   Biowin2 (Non-Linear Model)     :   0.9255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1092  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4897
   Biowin6 (MITI Non-Linear Model):   0.5693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7865
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 6.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  3.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  2.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7935 E-12 cm3/molecule-sec
      Half-Life =     2.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.04
      Log Koc:  1.147 

 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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.717E+005  hours   (1.966E+004 days)
    Half-Life from Model Lake : 5.146E+006  hours   (2.144E+005 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       0.0309          67.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr




                    

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