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ChemSpider 2D Image | (4-Benzyl-1-piperazinyl){3-[(4-bromophenoxy)methyl]phenyl}methanone | C25H25BrN2O2

(4-Benzyl-1-piperazinyl){3-[(4-bromophenoxy)methyl]phenyl}methanone

  • Molecular FormulaC25H25BrN2O2
  • Average mass465.382 Da
  • Monoisotopic mass464.109924 Da
  • ChemSpider ID3952958

More details:

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

(4-Benzyl-1-piperazinyl){3-[(4-bromophenoxy)methyl]phenyl}methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipérazinyl){3-[(4-bromophénoxy)méthyl]phényl}méthanone [French] [ACD/IUPAC Name]
(4-Benzyl-1-piperazinyl){3-[(4-bromphenoxy)methyl]phenyl}methanon [German] [ACD/IUPAC Name]
Methanone, [3-[(4-bromophenoxy)methyl]phenyl][4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(4-Benzyl-piperazin-1-yl)-[3-(4-bromo-phenoxymethyl)-phenyl]-methanone
(4-benzylpiperazin-1-yl){3-[(4-bromophenoxy)methyl]phenyl}methanone
1-BENZYL-4-[3-(4-BROMOPHENOXYMETHYL)BENZOYL]PIPERAZINE
1-BENZYL-4-{3-[(4-BROMOPHENOXY)METHYL]BENZOYL}PIPERAZINE
3-[(4-bromophenoxy)methyl]phenyl 4-benzylpiperazinyl ketone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.3±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 123.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 506.44
ACD/KOC (pH 5.5): 1690.71
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3528.66
ACD/KOC (pH 7.4): 11780.19
Polar Surface Area: 33 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 344.8±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.1154
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -13.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6805
   Biowin2 (Non-Linear Model)     :   0.3182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1943
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1458
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 18.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  6.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3459 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.109E+005
      Log Koc:  5.959 

 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 = 2.919 (BCF = 829.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.653E+012  hours   (1.106E+011 days)
    Half-Life from Model Lake : 2.895E+013  hours   (1.206E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       9.85e-007       1.84         1000       
   Water     3.35            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  8.2             3.89e+004    0          
     Persistence Time: 8.86e+003 hr

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