ChemSpider 2D Image | (3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methanol | C6H9N3O3

(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methanol

  • Molecular FormulaC6H9N3O3
  • Average mass171.154 Da
  • Monoisotopic mass171.064392 Da
  • ChemSpider ID5384300

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

(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methanol [ACD/IUPAC Name]
(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methanol [German] [ACD/IUPAC Name]
(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)méthanol [French] [ACD/IUPAC Name]
139664-31-6 [RN]
1H-Pyrazole-1-methanol, 3,5-dimethyl-4-nitro- [ACD/Index Name]
(3,5-dimethyl-4-nitropyrazol-1-yl)methanol
(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-methanol
(3,5-dimethyl-4-nitropyrazolyl)methan-1-ol
AC1ODV81
AGN-PC-0LW9E9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02571663 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 306.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 139.2±27.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 40.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.56
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.08
    ACD/KOC (pH 5.5): 58.72
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.08
    ACD/KOC (pH 7.4): 58.72
    Polar Surface Area: 84 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 117.0±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) =  0.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  313.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  109.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.17E-006  (Modified Grain method)
        Subcooled liquid VP: 5.54E-005 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):  7561
           log Kow used: 0.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.3671e+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 :   1.38E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.434E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.60  (KowWin est)
      Log Kaw used:  -9.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.849
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6291
       Biowin2 (Non-Linear Model)     :   0.5846
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6616  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3088
       Biowin6 (MITI Non-Linear Model):   0.0589
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0372
     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):  0.00739 Pa (5.54E-005 mm Hg)
      Log Koa (Koawin est  ): 9.849
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000406 
           Octanol/air (Koa) model:  0.00173 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0145 
           Mackay model           :  0.0315 
           Octanol/air (Koa) model:  0.122 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.6810 E-12 cm3/molecule-sec
          Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.235 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.023 (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: 0.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.551E+007  hours   (2.313E+006 days)
        Half-Life from Model Lake : 6.055E+008  hours   (2.523E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.00019         6.47         1000       
       Water     43.9            900          1000       
       Soil      56              1.8e+003     1000       
       Sediment  0.0876          8.1e+003     0          
         Persistence Time: 1.01e+003 hr
    
    
    
    
                        

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