Found 2047 results

Search term: MF = 'C_{28}H_{30}N_{4}O_{2}S'
ChemSpider 2D Image | 3-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione | C28H30N4O2S

3-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione

  • Molecular FormulaC28H30N4O2S
  • Average mass486.628 Da
  • Monoisotopic mass486.208954 Da
  • ChemSpider ID3105607

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 3-[[4-(diphenylmethyl)-1-piperazinyl]methyl]-5-(4-ethoxyphenyl)- [ACD/Index Name]
3-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-{[4-(Diphenylmethyl)-1-piperazinyl]methyl}-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
3-{[4-(Diphénylméthyl)-1-pipérazinyl]méthyl}-5-(4-éthoxyphényl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
3-[(4-BENZHYDRYLPIPERAZIN-1-YL)METHYL]-5-(4-ETHOXYPHENYL)-1,3,4-OXADIAZOLE-2-THIONE
3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione
3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-5-(4-ethoxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
3-{[4-(diphenylmethyl)piperazinyl]methyl}-5-(4-ethoxyphenyl)-1,3,4-oxadiazoline-2-thione
MFCD02152966

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

A2407/0101995 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 579.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.1±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 143.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1070.46
    ACD/KOC (pH 5.5): 4079.21
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2361.76
    ACD/KOC (pH 7.4): 9000.01
    Polar Surface Area: 73 Å2
    Polarizability: 57.0±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 398.1±7.0 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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.54E-012 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):  0.005553
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -12.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4934
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6001  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6565  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4266
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5098
 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):  8.72E-010 Pa (6.54E-012 mm Hg)
  Log Koa (Koawin est  ): 18.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  1.73E+006 
   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 = 314.7827 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.465 Min
   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    :  7.871E+005
      Log Koc:  5.896 

 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 = 3.985 (BCF = 9659)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.105E+011  hours   (1.294E+010 days)
    Half-Life from Model Lake : 3.387E+012  hours   (1.411E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.000901        0.816        1000       
   Water     1.19            4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  42.1            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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