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Search term: MF = 'C_{14}H_{10}Cl_{2}N_{2}OS'
ChemSpider 2D Image | 4-chloro-1-(3-chloro-1-benzothiophene-2-carbonyl)-3,5-dimethylpyrazole | C14H10Cl2N2OS

4-chloro-1-(3-chloro-1-benzothiophene-2-carbonyl)-3,5-dimethylpyrazole

  • Molecular FormulaC14H10Cl2N2OS
  • Average mass325.213 Da
  • Monoisotopic mass323.989075 Da
  • ChemSpider ID653302

More details:

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

(3-Chlor-1-benzothiophen-2-yl)(4-chlor-3,5-dimethyl-1H-pyrazol-1-yl)methanon [German] [ACD/IUPAC Name]
(3-Chloro-1-benzothiophen-2-yl)(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methanone [ACD/IUPAC Name]
(3-Chloro-1-benzothiophén-2-yl)(4-chloro-3,5-diméthyl-1H-pyrazol-1-yl)méthanone [French] [ACD/IUPAC Name]
(3-Chloro-benzo[b]thiophen-2-yl)-(4-chloro-3,5-dimethyl-pyrazol-1-yl)-methanone
4-chloro-1-(3-chloro-1-benzothiophene-2-carbonyl)-3,5-dimethyl-1H-pyrazole
4-chloro-1-(3-chloro-1-benzothiophene-2-carbonyl)-3,5-dimethylpyrazole
Methanone, (3-chlorobenzo[b]thien-2-yl)(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
(3-chloro-1-benzothiophen-2-yl)-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
354577-15-4 [RN]
4-chloro-1-[(3-chloro-1-benzothien-2-yl)carbonyl]-3,5-dimethyl-1H-pyrazole

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

AK-968/12120470 [DBID]
BAS 02052908 [DBID]
EU-0045089 [DBID]
ZINC00191576 [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: 512.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1977.41
    ACD/KOC (pH 5.5): 7960.55
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1977.41
    ACD/KOC (pH 7.4): 7960.55
    Polar Surface Area: 63 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 216.7±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-008  (Modified Grain method)
    Subcooled liquid VP: 9.6E-007 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):  0.1581
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.738E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3372
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9176  (months      )
   Biowin4 (Primary Survey Model) :   2.9108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1272
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0937
 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):  0.000128 Pa (9.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6997 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3246
      Log Koc:  3.511 

 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 = 3.575 (BCF = 3761)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.024E+004  hours   (3760 days)
    Half-Life from Model Lake : 9.846E+005  hours   (4.103E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0372          5.74         1000       
   Water     4.41            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  41.5            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

    Click to predict properties on the Chemicalize site


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