ChemSpider 2D Image | (3-Methyl-1H-pyrazol-1-yl)methanol | C5H8N2O

(3-Methyl-1H-pyrazol-1-yl)methanol

  • Molecular FormulaC5H8N2O
  • Average mass112.130 Da
  • Monoisotopic mass112.063660 Da
  • ChemSpider ID112877

More details:






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

(3-Methyl-1H-pyrazol-1-yl)methanol [ACD/IUPAC Name]
(3-Methyl-1H-pyrazol-1-yl)methanol [German] [ACD/IUPAC Name]
(3-Méthyl-1H-pyrazol-1-yl)méthanol [French] [ACD/IUPAC Name]
1H-Pyrazole-1-methanol, 3-methyl- [ACD/Index Name]
(3-METHYLPYRAZOL-1-YL)METHANOL
(3-METHYL-PYRAZOL-1-YL)-METHANOL
3-Methyl-1H-pyrazole-1-methanol
4-23-00-00586 [Beilstein]
6288-09-1 [RN]
98816-32-1 [RN]
More...

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

BRN 0109802 [DBID]
ChemDiv2_000061 [DBID]
ZINC00254464 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 215.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 83.9±22.6 °C
Index of Refraction: 1.552
Molar Refractivity: 30.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.89
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.90
Polar Surface Area: 38 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 96.1±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0161  (Modified Grain method)
    Subcooled liquid VP: 0.0217 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):  6.704e+004
       log Kow used: 0.24 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.543E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0365  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6470
   Biowin6 (MITI Non-Linear Model):   0.7807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4322
 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):  2.89 Pa (0.0217 mm Hg)
  Log Koa (Koawin est  ): 7.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  3.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-005 
       Mackay model           :  8.29E-005 
       Octanol/air (Koa) model:  0.000262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5265 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.491
      Log Koc:  0.173 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+005  hours   (8123 days)
    Half-Life from Model Lake : 2.127E+006  hours   (8.862E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0613          2.63         1000       
   Water     39.6            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 525 hr




                    

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