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Inherent Properties, Identifiers and References
ChemSpider ID: 21750
Empirical Formula: C4H4ClN3O2
Molecular Weight: 161.5465
Nominal Mass: 161 Da
Average Mass: 161.5465 Da
Monoisotopic Mass: 160.999204 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 3-chloro-5-methyl-4-nitro-1H-pyrazole
SMILES: Clc1nnc(c1[N+](=O)[O-])C
InChI: InChI=1/C4H4ClN3O2/c1-2-3(8(9)10)4(5)7-6-2/h1H3,(H,6,7)
InChIKey: ZCHRCALASPNJEQ-UHFFFAOYAE
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

4-23-00-0​0591 (Bei​lstein Ha​ndbook Re​ference) [Beilstein]

5-chloro-​3-methyl-​4-nitro-1​H-pyrazole

6814-58-0 [RN]

1H-Pyrazo​le, 3-chl​oro-5-met​hyl-4-nit​ro-

3-Chloro-​5-methyl-​4-nitro-1​H-pyrazole

5-Chloro-​3-methyl-​4-nitropy​razole

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 1.44
XLogP: 1.80
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.43 ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 5.5): 7.15 ACD/BCF (pH 7.4): 2.99
ACD/KOC (pH 5.5): 141.55 ACD/KOC (pH 7.4): 59.16
#H bond acceptors: 5 #H bond donors: 1
#Freely Rotating Bonds: 1 Polar Surface Area: 63.64 Å2
Index of Refraction: 1.61 Molar Refractivity: 35.04 cm3
Molar Volume: 101 cm3 Polarizability: 13.89 10-24cm3
Surface Tension: 67.8 dyne/cm Density: 1.598 g/cm3
Flash Point: 175.3 °C Enthalpy of Vaporization: 58.85 kJ/mol
Boiling Point: 366.2 °C at 760 mmHg Vapour Pressure: 3.13E-05 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000198  (Modified Grain method)
    MP  (exp database):  111 deg C
    Subcooled liquid VP: 0.00139 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):  3358
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2218.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2378
   Biowin2 (Non-Linear Model)     :   0.0380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0916
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1520
 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):  0.185 Pa (0.00139 mm Hg)
  Log Koa (Koawin est  ): 7.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  5.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000584 
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.000474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1360 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.65
      Log Koc:  1.486 

 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 = 0.122 (BCF = 1.326)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.254E+004  hours   (2606 days)
    Half-Life from Model Lake : 6.823E+005  hours   (2.843E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.119           7.1          1000       
   Water     41.7            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 918 hr