ChemSpider 2D Image | 4-(Diphenylmethyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1-piperazinecarbothioamide | C28H27N3O2S

4-(Diphenylmethyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1-piperazinecarbothioamide

  • Molecular FormulaC28H27N3O2S
  • Average mass469.598 Da
  • Monoisotopic mass469.182404 Da
  • ChemSpider ID1651596

More details:

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

1-Piperazinecarbothioamide, 4-(diphenylmethyl)-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- [ACD/Index Name]
4-(Diphenylmethyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-(Diphenylmethyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-(Diphénylméthyl)-N-(4-méthyl-2-oxo-2H-chromén-7-yl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(diphenylmethyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)piperazine-1-carbothioamide
4-(DIPHENYLMETHYL)-N-(4-METHYL-2-OXOCHROMEN-7-YL)PIPERAZINE-1-CARBOTHIOAMIDE
4-benzhydryl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
4-Benzhydryl-piperazine-1-carbothioic acid (4-methyl-2-oxo-2H-chromen-7-yl)-amide
7-({[4-(diphenylmethyl)piperazinyl]thioxomethyl}amino)-4-methylchromen-2-one
708222-50-8 [RN]
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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: 606.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.4±34.3 °C
    Index of Refraction: 1.688
    Molar Refractivity: 138.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1804.97
    ACD/KOC (pH 5.5): 7424.06
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1833.16
    ACD/KOC (pH 7.4): 7539.99
    Polar Surface Area: 77 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 63.5±3.0 dyne/cm
    Molar Volume: 362.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  12.2
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.775E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -11.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9592
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0366  (months      )
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9734
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  526 
   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 = 408.7900 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.839 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   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    :  1.17E+006
      Log Koc:  6.068 

 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 = 1.978 (BCF = 95.12)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.678E+010  hours   (1.532E+009 days)
    Half-Life from Model Lake : 4.012E+011  hours   (1.672E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00995         0.551        1000       
   Water     12.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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