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Search term: MF = 'C_{28}H_{28}ClN_{3}OS'
ChemSpider 2D Image | 1-{2-[(2-Chloro-1,3-thiazol-5-yl)methoxy]benzyl}-4-(diphenylmethyl)piperazine | C28H28ClN3OS

1-{2-[(2-Chloro-1,3-thiazol-5-yl)methoxy]benzyl}-4-(diphenylmethyl)piperazine

  • Molecular FormulaC28H28ClN3OS
  • Average mass490.059 Da
  • Monoisotopic mass489.164154 Da
  • ChemSpider ID4271754

More details:

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

1-{2-[(2-Chlor-1,3-thiazol-5-yl)methoxy]benzyl}-4-(diphenylmethyl)piperazin [German] [ACD/IUPAC Name]
1-{2-[(2-Chloro-1,3-thiazol-5-yl)methoxy]benzyl}-4-(diphenylmethyl)piperazine [ACD/IUPAC Name]
1-{2-[(2-Chloro-1,3-thiazol-5-yl)méthoxy]benzyl}-4-(diphénylméthyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[2-[(2-chloro-5-thiazolyl)methoxy]phenyl]methyl]-4-(diphenylmethyl)- [ACD/Index Name]
1-({2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}methyl)-4-(diphenylmethyl)piperazine
1-benzhydryl-4-{2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzyl}piperazine
2-[(4-benzhydrylpiperazino)methyl]phenyl (2-chloro-1,3-thiazol-5-yl)methyl ether
866149-65-7 [RN]
MFCD05668957 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.0±34.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 140.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 427.95
    ACD/KOC (pH 5.5): 1128.83
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7010.51
    ACD/KOC (pH 7.4): 18491.92
    Polar Surface Area: 57 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 388.4±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-010 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):  0.05148
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.998E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -15.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3094
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4862  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6330
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9946
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 21.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  5.52E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.6280 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.4E+008
      Log Koc:  8.146 

 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 = 4.002 (BCF = 1.005e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.258E+013  hours   (3.857E+012 days)
    Half-Life from Model Lake :  1.01E+015  hours   (4.208E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       1.72e-007       1.05         1000       
   Water     1.08            4.32e+003    1000       
   Soil      59.1            8.64e+003    1000       
   Sediment  39.8            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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