ChemSpider 2D Image | 2-Thienyl[4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl]methanone | C19H22N2O5S

2-Thienyl[4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl]methanone

  • Molecular FormulaC19H22N2O5S
  • Average mass390.453 Da
  • Monoisotopic mass390.124939 Da
  • ChemSpider ID974494

More details:

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

[4-(Thiophene-2-carbonyl)-piperazin-1-yl]-(3,4,5-trimethoxy-phenyl)-methanone
1-(thiophene-2-carbonyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
2-Thienyl[4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
2-Thienyl[4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
2-Thiényl[4-(3,4,5-triméthoxybenzoyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
2-Thienyl[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
Methanone, 2-thienyl[4-(3,4,5-trimethoxybenzoyl)-1-piperazinyl]- [ACD/Index Name]
[4-(THIOPHENE-2-CARBONYL)PIPERAZIN-1-YL]-(3,4,5-TRIMETHOXYPHENYL)METHANONE
1-(2-thienylcarbonyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
333757-64-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050114 [DBID]
BIM-0001326.P001 [DBID]
CBMicro_001369 [DBID]
EU-0076315 [DBID]
ZINC00893208 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 603.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.7±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.87
    ACD/KOC (pH 5.5): 192.03
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.87
    ACD/KOC (pH 7.4): 192.03
    Polar Surface Area: 97 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 304.1±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-011  (Modified Grain method)
    Subcooled liquid VP: 3.57E-009 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):  89.05
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -14.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3777
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0535  (months      )
   Biowin4 (Primary Survey Model) :   3.9266  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5107
   Biowin6 (MITI Non-Linear Model):   0.1976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9615
 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):  4.76E-007 Pa (3.57E-009 mm Hg)
  Log Koa (Koawin est  ): 14.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3 
       Octanol/air (Koa) model:  79.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.4858 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2494
      Log Koc:  3.397 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.186E+012  hours   (2.994E+011 days)
    Half-Life from Model Lake : 7.839E+013  hours   (3.266E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.91e-007       1.75         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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