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Search term: MF = 'C_{21}H_{21}N_{3}O_{2}S'
ChemSpider 2D Image | 4-Benzyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine | C21H21N3O2S

4-Benzyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine

  • Molecular FormulaC21H21N3O2S
  • Average mass379.475 Da
  • Monoisotopic mass379.135437 Da
  • ChemSpider ID1715453

More details:

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

4-Benzyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin [German] [ACD/IUPAC Name]
4-Benzyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine [ACD/IUPAC Name]
4-Benzyl-1-[4-(4-nitrophényl)-1,3-thiazol-2-yl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[4-(4-nitrophenyl)-2-thiazolyl]-4-(phenylmethyl)- [ACD/Index Name]
2-(4-benzylpiperidin-1-yl)-4-(4-nitrophenyl)-1,3-thiazole
4-(4-nitrophenyl)-2-[4-benzylpiperidyl]-1,3-thiazole
MFCD01907108

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

A2677/0114064 [DBID]
ZINC02998298 [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: 561.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.3±27.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4685.40
    ACD/KOC (pH 5.5): 14064.98
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5540.31
    ACD/KOC (pH 7.4): 16631.29
    Polar Surface Area: 90 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 299.8±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-011  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  0.001796
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2393
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8833  (months      )
   Biowin4 (Primary Survey Model) :   2.8402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5714
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7513
 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):  8.96E-007 Pa (6.72E-009 mm Hg)
  Log Koa (Koawin est  ): 17.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35 
       Octanol/air (Koa) model:  2.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1573 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.503E+005
      Log Koc:  5.978 

 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 = 4.681 (BCF = 4.8e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.591E+008  hours   (2.33E+007 days)
    Half-Life from Model Lake : 6.099E+009  hours   (2.541E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.000876        6.91         1000       
   Water     1.3             1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  55.8            1.3e+004     0          
     Persistence Time: 6.08e+003 hr

    Click to predict properties on the Chemicalize site


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