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Search term: MF = 'C_{20}H_{29}N_{5}O_{3}S_{2}'
ChemSpider 2D Image | 3-[(4-Ethyl-1-piperazinyl)methyl]-5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazole-2(3H)-thione | C20H29N5O3S2

3-[(4-Ethyl-1-piperazinyl)methyl]-5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazole-2(3H)-thione

  • Molecular FormulaC20H29N5O3S2
  • Average mass451.606 Da
  • Monoisotopic mass451.171173 Da
  • ChemSpider ID1866111

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 3-[(4-ethyl-1-piperazinyl)methyl]-5-[3-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
3-[(4-Ethyl-1-piperazinyl)methyl]-5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-[(4-Ethyl-1-piperazinyl)methyl]-5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
3-[(4-Éthyl-1-pipérazinyl)méthyl]-5-[3-(1-pipéridinylsulfonyl)phényl]-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 577.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.9±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.31
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 58.47
Polar Surface Area: 109 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 322.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-014  (Modified Grain method)
    Subcooled liquid VP: 2.58E-011 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):  3.433
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.728E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1220
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6916  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6202  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4914
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8031
 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):  3.44E-009 Pa (2.58E-011 mm Hg)
  Log Koa (Koawin est  ): 15.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  872 
       Octanol/air (Koa) model:  1.72E+003 
   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 = 290.8969 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.474 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    :  8596
      Log Koc:  3.934 

 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 = 1.669 (BCF = 46.66)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+011  hours   (1.234E+010 days)
    Half-Life from Model Lake : 3.232E+012  hours   (1.347E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00052         0.882        1000       
   Water     6.5             4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.225           3.89e+004    0          
     Persistence Time: 6.47e+003 hr

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