ChemSpider 2D Image | 1-(chloromethyl)-3,5-dimethyl-4-nitropyrazole | C6H8ClN3O2

1-(chloromethyl)-3,5-dimethyl-4-nitropyrazole

  • Molecular FormulaC6H8ClN3O2
  • Average mass189.600 Da
  • Monoisotopic mass189.030502 Da
  • ChemSpider ID4279995

More details:

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

1-(Chlormethyl)-3,5-dimethyl-4-nitro-1H-pyrazol [German] [ACD/IUPAC Name]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole [ACD/IUPAC Name]
1-(Chlorométhyl)-3,5-diméthyl-4-nitro-1H-pyrazole [French] [ACD/IUPAC Name]
1-(chloromethyl)-3,5-dimethyl-4-nitropyrazole
1H-Pyrazole, 1-(chloromethyl)-3,5-dimethyl-4-nitro- [ACD/Index Name]
51355-91-0 [RN]
MFCD04968629 [MDL number]
[51355-91-0] [RN]
1-(chloromethyl)-3,5-dimethyl-4-nitro-pyrazole
1-Chloromethyl-3,5-dimethyl-4-nitro-1H-pyrazole

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

ZINC02536481 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 281.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 49.9±3.0 kJ/mol
    Flash Point: 124.0±27.3 °C
    Index of Refraction: 1.607
    Molar Refractivity: 44.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.72
    ACD/KOC (pH 5.5): 272.44
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.72
    ACD/KOC (pH 7.4): 272.44
    Polar Surface Area: 64 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 129.0±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000345  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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):  616.7
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2004.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -5.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3502
   Biowin2 (Non-Linear Model)     :   0.0526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0939
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1102
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 7.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  2.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.000213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6269 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.93
      Log Koc:  1.991 

 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 = 0.665 (BCF = 4.619)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6063  hours   (252.6 days)
    Half-Life from Model Lake : 6.626E+004  hours   (2761 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           7.01         1000       
   Water     33.9            900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 819 hr

    Click to predict properties on the Chemicalize site


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