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5-Chloro-4-(chloroethynyl)-1,3-dimethyl-1H-pyrazole

ChemSpider ID: 10428281
Molecular Formula: C₇H₆Cl₂N₂
Monoisotopic mass: 187.990799 Da
Systematic name

5-Chloro-4-(chloroethynyl)-1,3-dimethyl-1H-pyrazole
SMILES and InChIs

SMILES:

Clc1c(C#CCl)c(C)nn1C Copied

Std. InChI:

InChI=1S/C7H6Cl2N2/c1-5-6(3-4-8)7(9)11(2)10-5/h1-2H3 Copied

Std. InChIKey:

QCPPXYJKPIVXIZ-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.432	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.43	ACD/LogD (pH 7.4):	3.43
ACD/BCF (pH 5.5):	238.89	ACD/BCF (pH 7.4):	238.89
ACD/KOC (pH 5.5):	1753.54	ACD/KOC (pH 7.4):	1753.54
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	17.82 Å²
Index of Refraction:	1.559	Molar Refractivity:	48.094 cm³
Molar Volume:	148.997 cm³	Polarizability:	19.066 10^-24cm³
Surface Tension:	36.5530014038086 dyne/cm	Density:	1.269 g/cm³
Flash Point:	109.24 °C	Enthalpy of Vaporization:	47.458 kJ/mol
Boiling Point:	257.016 °C at 760 mmHg	Vapour Pressure:	0.0240000002086163 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00478  (Modified Grain method)
    Subcooled liquid VP: 0.0191 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):  465.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4184
   Biowin2 (Non-Linear Model)     :   0.0489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1989
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0322
 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):  2.55 Pa (0.0191 mm Hg)
  Log Koa (Koawin est  ): 5.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  1.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-005 
       Mackay model           :  9.42E-005 
       Octanol/air (Koa) model:  8.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9420 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.060 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005148 E-17 cm3/molecule-sec
      Half-Life =   222.610 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.7
      Log Koc:  2.404 

 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 = 1.129 (BCF = 13.44)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.33  hours   (2.639 days)
    Half-Life from Model Lake :      806.1  hours   (33.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           6.11         1000       
   Water     24.4            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.16            8.1e+003     0          
     Persistence Time: 855 hr