ChemSpider 2D Image | 3,5-DIMETHYLPYRAZOL-1-METHANOL | C6H10N2O

3,5-DIMETHYLPYRAZOL-1-METHANOL

  • Molecular FormulaC6H10N2O
  • Average mass126.156 Da
  • Monoisotopic mass126.079315 Da
  • ChemSpider ID87016

More details:

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

(3,5-Dimethyl-1H-pyrazol-1-yl)methanol [ACD/IUPAC Name]
(3,5-Dimethyl-1H-pyrazol-1-yl)methanol [German] [ACD/IUPAC Name]
(3,5-Diméthyl-1H-pyrazol-1-yl)méthanol [French] [ACD/IUPAC Name]
1-(Hydroxymethyl)-3,5-dimethylpyrazole
1H-Pyrazole-1-methanol, 3,5-dimethyl- [ACD/Index Name]
286-553-0 [EINECS]
3,5-Dimethyl pyrazole-1-carbinol
3,5-DIMETHYLPYRAZOL-1-METHANOL
3,5-DIMETHYLPYRAZOLE-1-METHANOL
85264-33-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

968267D0AP [DBID]
331457_ALDRICH [DBID]
NSC71880 [DBID]
UNII:968267D0AP [DBID]
UNII-968267D0AP [DBID]
ZINC00164630 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 220.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 87.3±24.0 °C
Index of Refraction: 1.543
Molar Refractivity: 35.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.15
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.18
Polar Surface Area: 38 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 111.4±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00439  (Modified Grain method)
    Subcooled liquid VP: 0.00699 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):  2.032e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1714e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.586E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -6.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9556
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9306  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6385
   Biowin6 (MITI Non-Linear Model):   0.7411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1559
 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):  0.932 Pa (0.00699 mm Hg)
  Log Koa (Koawin est  ): 7.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-006 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.000843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6810 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.465
      Log Koc:  0.392 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+005  hours   (7807 days)
    Half-Life from Model Lake : 2.044E+006  hours   (8.517E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.054           1.26         1000       
   Water     38.8            360          1000       
   Soil      61              720          1000       
   Sediment  0.0752          3.24e+003    0          
     Persistence Time: 494 hr

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