ChemSpider 2D Image | 4-Chloro-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole | C9H10ClN5O2

4-Chloro-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole

  • Molecular FormulaC9H10ClN5O2
  • Average mass255.661 Da
  • Monoisotopic mass255.052307 Da
  • ChemSpider ID12544458

More details:

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

1H-Pyrazole, 4-chloro-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitro- [ACD/Index Name]
4-Chlor-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazol [German] [ACD/IUPAC Name]
4-Chloro-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole [ACD/IUPAC Name]
4-Chloro-1-[(1,3-diméthyl-1H-pyrazol-4-yl)méthyl]-3-nitro-1H-pyrazole [French] [ACD/IUPAC Name]
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-chloro-3-nitropyrazole

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

Density: 1.6±0.1 g/cm3
Boiling Point: 454.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 228.8±28.7 °C
Index of Refraction: 1.690
Molar Refractivity: 62.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.69
ACD/KOC (pH 5.5): 149.85
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.69
ACD/KOC (pH 7.4): 149.90
Polar Surface Area: 81 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 164.5±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-006  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  199.1
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1181.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.295E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -7.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1930
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1831  (months      )
   Biowin4 (Primary Survey Model) :   3.1366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2273
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4298
 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):  0.00523 Pa (3.92E-005 mm Hg)
  Log Koa (Koawin est  ): 9.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000574 
       Octanol/air (Koa) model:  0.00174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0439 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0296 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.1
      Log Koc:  2.299 

 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 = 0.791 (BCF = 6.177)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.121E+006  hours   (1.3E+005 days)
    Half-Life from Model Lake : 3.404E+007  hours   (1.418E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00223         2.25         1000       
   Water     24.6            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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