ChemSpider 2D Image | [4-(4-Chlorophenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)methanone | C17H19ClN2OS

[4-(4-Chlorophenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)methanone

  • Molecular FormulaC17H19ClN2OS
  • Average mass334.864 Da
  • Monoisotopic mass334.090668 Da
  • ChemSpider ID1047592

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

[4-(4-Chlorophenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)methanone [ACD/IUPAC Name]
[4-(4-Chlorophényl)-1-pipérazinyl](4,5-diméthyl-3-thiényl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Chlorophenyl)piperazin-1-yl](4,5-dimethyl-3-thienyl)methanone
[4-(4-Chlorphenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-chlorophenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)- [ACD/Index Name]
[4-(4-chlorophenyl)piperazin-1-yl](4,5-dimethylthiophen-3-yl)methanone
[4-(4-chlorophenyl)piperazin-1-yl]-(4,5-dimethylthiophen-3-yl)methanone
[4-(4-Chloro-phenyl)-piperazin-1-yl]-(4,5-dimethyl-thiophen-3-yl)-methanone
1-(4-chlorophenyl)-4-[(4,5-dimethyl-3-thienyl)carbonyl]piperazine
c17h19cln2os
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01056211 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 525.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.5±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.86
ACD/KOC (pH 5.5): 2265.33
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.40
ACD/KOC (pH 7.4): 2268.95
Polar Surface Area: 52 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 263.8±3.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-009  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  2.905
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5199
   Biowin2 (Non-Linear Model)     :   0.1053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7938  (months      )
   Biowin4 (Primary Survey Model) :   2.9796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0332
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9097
 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):  5.51E-005 Pa (4.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0545 
       Octanol/air (Koa) model:  16.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.8865 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5805
      Log Koc:  3.764 

 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 = 2.383 (BCF = 241.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.01E+008  hours   (1.254E+007 days)
    Half-Life from Model Lake : 3.283E+009  hours   (1.368E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       6.19e-005       2.7          1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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