ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-N-{[4-(4-methyl-1-piperazinyl)phenyl]carbamothioyl}acetamide | C23H30N4O2S

2-(4-Isopropylphenoxy)-N-{[4-(4-methyl-1-piperazinyl)phenyl]carbamothioyl}acetamide

  • Molecular FormulaC23H30N4O2S
  • Average mass426.575 Da
  • Monoisotopic mass426.208954 Da
  • ChemSpider ID1507763

More details:

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

2-(4-Isopropylphenoxy)-N-{[4-(4-methyl-1-piperazinyl)phenyl]carbamothioyl}acetamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-{[4-(4-methyl-1-piperazinyl)phenyl]carbamothioyl}acetamide [ACD/IUPAC Name]
2-(4-Isopropylphénoxy)-N-{[4-(4-méthyl-1-pipérazinyl)phényl]carbamothioyl}acétamide [French] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-{[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl}acetamide
Acetamide, 2-[4-(1-methylethyl)phenoxy]-N-[[[4-(4-methyl-1-piperazinyl)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl}-2-[4-(propan-2-yl)phenoxy]acetamide
1-[2-(4-Isopropyl-phenoxy)-acetyl]-3-[4-(4-methyl-piperazin-1-yl)-phenyl]-thiourea
1-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-3-{2-[4-(PROPAN-2-YL)PHENOXY]ACETYL}THIOUREA
2-(4-isopropylphenoxy)-N-({[4-(4-methylpiperazin-1-yl)phenyl]amino}carbonothioyl)acetamide
3-[2-(4-ISOPROPYLPHENOXY)ACETYL]-1-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]THIOUREA
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.79
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 35.27
    ACD/KOC (pH 7.4): 316.94
    Polar Surface Area: 89 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 354.6±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.27E-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):  0.2908
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.173E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -14.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7408
   Biowin2 (Non-Linear Model)     :   0.6712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5055  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0926
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8089
 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):  1.24E-008 Pa (9.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  243 
       Octanol/air (Koa) model:  2.56E+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 = 322.0485 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.913 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    :  2.131E+004
      Log Koc:  4.329 

 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 = 2.777 (BCF = 599.1)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+013  hours   (6.493E+011 days)
    Half-Life from Model Lake :   1.7E+014  hours   (7.083E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       2.07e-006       0.797        1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.6e+003 hr

    Click to predict properties on the Chemicalize site


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