ChemSpider 2D Image | 3-[(4-Phenyl-1-piperazinyl)methyl]-5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione | C25H32N4O4S

3-[(4-Phenyl-1-piperazinyl)methyl]-5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID3856030

More details:

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

1,3,4-Oxadiazole-2(3H)-thione, 3-[(4-phenyl-1-piperazinyl)methyl]-5-(3,4,5-triethoxyphenyl)- [ACD/Index Name]
3-[(4-Phenyl-1-piperazinyl)methyl]-5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-[(4-Phenyl-1-piperazinyl)methyl]-5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
3-[(4-Phényl-1-pipérazinyl)méthyl]-5-(3,4,5-triéthoxyphényl)-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: 1.2±0.1 g/cm3
Boiling Point: 584.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.1±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 92.04
ACD/KOC (pH 5.5): 618.68
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 315.42
ACD/KOC (pH 7.4): 2120.29
Polar Surface Area: 91 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 389.7±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.02746
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.428E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -12.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6301
   Biowin2 (Non-Linear Model)     :   0.5561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4663  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0218
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8442
 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):  2.64E-009 Pa (1.98E-011 mm Hg)
  Log Koa (Koawin est  ): 17.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  1.27E+005 
   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 = 408.0380 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.874 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    :  1.944E+004
      Log Koc:  4.289 

 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 = 3.371 (BCF = 2347)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+011  hours   (5.818E+009 days)
    Half-Life from Model Lake : 1.523E+012  hours   (6.347E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000839        0.629        1000       
   Water     2.57            4.32e+003    1000       
   Soil      74.2            8.64e+003    1000       
   Sediment  23.3            3.89e+004    0          
     Persistence Time: 9.31e+003 hr

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