ChemSpider 2D Image | 1-(3-chloro-1-benzothiophene-2-carbonyl)-3,5-dimethylpyrazole | C14H11ClN2OS

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

  • Molecular FormulaC14H11ClN2OS
  • Average mass290.768 Da
  • Monoisotopic mass290.028076 Da
  • ChemSpider ID539165

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

(3-Chlor-1-benzothiophen-2-yl)(3,5-dimethyl-1H-pyrazol-1-yl)methanon [German] [ACD/IUPAC Name]
(3-Chloro-1-benzothiophen-2-yl)(3,5-dimethyl-1H-pyrazol-1-yl)methanone [ACD/IUPAC Name]
(3-Chloro-1-benzothiophén-2-yl)(3,5-diméthyl-1H-pyrazol-1-yl)méthanone [French] [ACD/IUPAC Name]
1-(3-chloro-1-benzothiophene-2-carbonyl)-3,5-dimethyl-1H-pyrazole
1-(3-chloro-1-benzothiophene-2-carbonyl)-3,5-dimethylpyrazole
Methanone, (3-chlorobenzo[b]thien-2-yl)(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
(3-chloro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
(3-Chloro-benzo[b]thiophen-2-yl)-(3,5-dimethyl-pyrazol-1-yl)-methanone
1-[(3-chloro-1-benzothien-2-yl)carbonyl]-3,5-dimethyl-1H-pyrazole
1H-pyrazole, 1-[(3-chlorobenzo[b]thien-2-yl)carbonyl]-3,5-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2028/0085130 [DBID]
AK-968/11367340 [DBID]
ZINC00037180 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 486.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 247.9±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 999.32
ACD/KOC (pH 5.5): 4884.14
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 999.32
ACD/KOC (pH 7.4): 4884.14
Polar Surface Area: 63 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 207.3±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.77E-006 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):  0.8941
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.295E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -6.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5360
   Biowin2 (Non-Linear Model)     :   0.1212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2003  (months      )
   Biowin4 (Primary Survey Model) :   3.1258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0227
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7869
 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):  0.000369 Pa (2.77E-006 mm Hg)
  Log Koa (Koawin est  ): 11.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.0311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.227 
       Mackay model           :  0.394 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6997 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1923
      Log Koc:  3.284 

 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 = 3.079 (BCF = 1200)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.359E+004  hours   (2650 days)
    Half-Life from Model Lake : 6.939E+005  hours   (2.891E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0206          1.23         1000       
   Water     8.8             1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  22              1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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