ChemSpider 2D Image | N-({4-[4-(2-Furoyl)-1-piperazinyl]phenyl}carbamothioyl)-4-isopropylbenzamide | C26H28N4O3S

N-({4-[4-(2-Furoyl)-1-piperazinyl]phenyl}carbamothioyl)-4-isopropylbenzamide

  • Molecular FormulaC26H28N4O3S
  • Average mass476.591 Da
  • Monoisotopic mass476.188202 Da
  • ChemSpider ID12805940

More details:

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

Benzamide, N-[[[4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]amino]thioxomethyl]-4-(1-methylethyl)- [ACD/Index Name]
N-({4-[4-(2-Furoyl)-1-piperazinyl]phenyl}carbamothioyl)-4-isopropylbenzamid [German] [ACD/IUPAC Name]
N-({4-[4-(2-Furoyl)-1-piperazinyl]phenyl}carbamothioyl)-4-isopropylbenzamide [ACD/IUPAC Name]
N-({4-[4-(2-Furoyl)-1-pipérazinyl]phényl}carbamothioyl)-4-isopropylbenzamide [French] [ACD/IUPAC Name]
N-({4-[4-(2-Furoyl)piperazin-1-yl]phenyl}carbamothioyl)-4-isopropylbenzamide
1-{4-[4-(Furan-2-carbonyl)-piperazin-1-yl]-phenyl}-3-(4-isopropyl-benzoyl)-thiourea
1-{4-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}-3-(4-ISOPROPYLBENZOYL)THIOUREA
1-{4-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}-3-[4-(PROPAN-2-YL)BENZOYL]THIOUREA
895652-72-9 [RN]
AGN-PC-014T51
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    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: 1.654
    Molar Refractivity: 136.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.57
    ACD/KOC (pH 5.5): 1073.75
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 112.87
    ACD/KOC (pH 7.4): 1005.16
    Polar Surface Area: 110 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 371.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-016  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  0.1452
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.764E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -14.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0005
   Biowin2 (Non-Linear Model)     :   0.9352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6537  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2503
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7127
 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):  8.8E-011 Pa (6.6E-013 mm Hg)
  Log Koa (Koawin est  ): 18.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+004 
       Octanol/air (Koa) model:  8.18E+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 = 253.5629 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.719E+004
      Log Koc:  4.570 

 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 = 2.765 (BCF = 581.5)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.509E+012  hours   (2.296E+011 days)
    Half-Life from Model Lake :  6.01E+013  hours   (2.504E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000978        1.01         1000       
   Water     3.79            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  5.77            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

    Click to predict properties on the Chemicalize site


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