ChemSpider 2D Image | [4-(4-Bromobenzyl)-1-piperazinyl](2-thienyl)methanone | C16H17BrN2OS

[4-(4-Bromobenzyl)-1-piperazinyl](2-thienyl)methanone

  • Molecular FormulaC16H17BrN2OS
  • Average mass365.288 Da
  • Monoisotopic mass364.024475 Da
  • ChemSpider ID1137331

More details:

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

[4-(4-Brombenzyl)-1-piperazinyl](2-thienyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Bromobenzyl)-1-piperazinyl](2-thienyl)methanone [ACD/IUPAC Name]
[4-(4-Bromobenzyl)-1-pipérazinyl](2-thiényl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Bromobenzyl)piperazin-1-yl](2-thienyl)methanone
1-[(4-BROMOPHENYL)METHYL]-4-(THIOPHENE-2-CARBONYL)PIPERAZINE
Methanone, [4-[(4-bromophenyl)methyl]-1-piperazinyl]-2-thienyl- [ACD/Index Name]
[4-(4-bromobenzyl)piperazin-1-yl](thiophen-2-yl)methanone
[4-(4-Bromo-benzyl)-piperazin-1-yl]-thiophen-2-yl-methanone
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
1-(4-bromobenzyl)-4-(2-thienylcarbonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0038281.P001 [DBID]
CBMicro_038105 [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: 480.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.7±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 71.06
    ACD/KOC (pH 5.5): 631.06
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.11
    ACD/KOC (pH 7.4): 1075.57
    Polar Surface Area: 52 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 249.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  23.27
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -11.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4682
   Biowin2 (Non-Linear Model)     :   0.0327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9469  (months      )
   Biowin4 (Primary Survey Model) :   3.0846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0853
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9620
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  59.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6575 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.725E+004
      Log Koc:  4.237 

 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 = 1.403 (BCF = 25.29)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+010  hours   (8.618E+008 days)
    Half-Life from Model Lake : 2.256E+011  hours   (9.402E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.11e-006       1.96         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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