Found 2047 results

Search term: MF = 'C_{28}H_{30}N_{4}O_{2}S'
ChemSpider 2D Image | 4-Ethyl-N-({4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}carbamothioyl)benzamide | C28H30N4O2S

4-Ethyl-N-({4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}carbamothioyl)benzamide

  • Molecular FormulaC28H30N4O2S
  • Average mass486.628 Da
  • Monoisotopic mass486.208954 Da
  • ChemSpider ID2220227

More details:

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

4-Ethyl-N-({4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}carbamothioyl)benzamid [German] [ACD/IUPAC Name]
4-Ethyl-N-({4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}carbamothioyl)benzamide [ACD/IUPAC Name]
4-Éthyl-N-({4-[4-(4-méthylbenzoyl)-1-pipérazinyl]phényl}carbamothioyl)benzamide [French] [ACD/IUPAC Name]
4-Ethyl-N-({4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl}carbamothioyl)benzamide
Benzamide, 4-ethyl-N-[[[4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
1-(4-Ethyl-benzoyl)-3-{4-[4-(4-methyl-benzoyl)-piperazin-1-yl]-phenyl}-thiourea
3-(4-ETHYLBENZOYL)-1-{4-[4-(4-METHYLBENZOYL)PIPERAZIN-1-YL]PHENYL}THIOUREA
4-ethyl-N-[({4-[4-(4-methylbenzoyl)-1-piperazinyl]phenyl}amino)carbonothioyl]benzamide
4-ethyl-N-[({4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl}amino)carbonothioyl]benzamide
4-ethyl-N-[(4-{4-[(4-methylphenyl)carbonyl]piperazin-1-yl}phenyl)carbamothioyl]benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 144.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 405.96
ACD/KOC (pH 5.5): 2556.96
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 381.69
ACD/KOC (pH 7.4): 2404.12
Polar Surface Area: 97 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 388.1±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-017  (Modified Grain method)
    Subcooled liquid VP: 1.24E-013 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):  0.01728
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.083E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -14.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0504
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5566  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2768
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1407
 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):  1.65E-011 Pa (1.24E-013 mm Hg)
  Log Koa (Koawin est  ): 19.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+005 
       Octanol/air (Koa) model:  1.01E+007 
   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 = 252.5257 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  7.04E+004
      Log Koc:  4.848 

 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 = 3.540 (BCF = 3471)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.692E+012  hours   (2.788E+011 days)
    Half-Life from Model Lake :   7.3E+013  hours   (3.042E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00247         1.02         1000       
   Water     2.25            4.32e+003    1000       
   Soil      66.1            8.64e+003    1000       
   Sediment  31.6            3.89e+004    0          
     Persistence Time: 9.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement