ChemSpider 2D Image | [4-(2,5-Dimethylphenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)methanone | C19H24N2OS

[4-(2,5-Dimethylphenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)methanone

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID1031567

More details:






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

[4-(2,5-Dimethylphenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)methanon [German] [ACD/IUPAC Name]
[4-(2,5-Dimethylphenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)methanone [ACD/IUPAC Name]
[4-(2,5-Diméthylphényl)-1-pipérazinyl](4,5-diméthyl-3-thiényl)méthanone [French] [ACD/IUPAC Name]
[4-(2,5-Dimethylphenyl)piperazin-1-yl](4,5-dimethyl-3-thienyl)methanone
Methanone, [4-(2,5-dimethylphenyl)-1-piperazinyl](4,5-dimethyl-3-thienyl)- [ACD/Index Name]
[4-(2,5-dimethylphenyl)piperazin-1-yl](4,5-dimethylthiophen-3-yl)methanone
[4-(2,5-Dimethyl-phenyl)-piperazin-1-yl]-(4,5-dimethyl-thiophen-3-yl)-methanone
1-(2,5-dimethylphenyl)-4-[(4,5-dimethyl-3-thienyl)carbonyl]piperazine
4,5-dimethyl(3-thienyl) 4-(2,5-dimethylphenyl)piperazinyl ketone
MFCD02373794

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

MLS000626965 [DBID]
SMR000272097 [DBID]
ZINC01003200 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 271.0±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.93
ACD/KOC (pH 5.5): 2408.14
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.53
ACD/KOC (pH 7.4): 2437.76
Polar Surface Area: 52 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 284.4±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-009  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  1.309
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -9.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8147
   Biowin2 (Non-Linear Model)     :   0.7542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8649  (months      )
   Biowin4 (Primary Survey Model) :   3.0171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0543
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1555
 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):  4.25E-005 Pa (3.19E-007 mm Hg)
  Log Koa (Koawin est  ): 14.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0705 
       Octanol/air (Koa) model:  28.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.718 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.3324 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9597
      Log Koc:  3.982 

 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 = 2.730 (BCF = 537.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+008  hours   (7.545E+006 days)
    Half-Life from Model Lake : 1.975E+009  hours   (8.231E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.000118        1.04         1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.86            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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