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Search term: MF = 'C_{21}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)-1-piperazinecarbothioamide | C21H25N3O4S

4-(1,3-Benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)-1-piperazinecarbothioamide

  • Molecular FormulaC21H25N3O4S
  • Average mass415.506 Da
  • Monoisotopic mass415.156586 Da
  • ChemSpider ID1109678

More details:

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

1-Piperazinecarbothioamide, 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)- [ACD/Index Name]
4-(1,3-Benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylméthyl)-N-(2,5-diméthoxyphényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl][(2,5-dimethoxyphenyl)amino]methane-1-thione
4-(1,3-benzodioxol-5-ylmethyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
433313-79-2 [RN]
4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbothioic acid (2,5-dimethoxy-phenyl)-amide
MFCD03170582

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 543.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.3±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 115.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 38.83
    ACD/KOC (pH 5.5): 463.44
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 43.12
    ACD/KOC (pH 7.4): 514.72
    Polar Surface Area: 88 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 312.5±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-011  (Modified Grain method)
    Subcooled liquid VP: 5.93E-009 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):  784.2
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.984E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -12.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1237
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8384  (months      )
   Biowin4 (Primary Survey Model) :   3.3004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2052
 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):  7.91E-007 Pa (5.93E-009 mm Hg)
  Log Koa (Koawin est  ): 14.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  53.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 658.8571 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.689 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.74
      Log Koc:  1.621 

 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 = 0.655 (BCF = 4.522)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+011  hours   (7.746E+009 days)
    Half-Life from Model Lake : 2.028E+012  hours   (8.45E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.16e-005       0.343        1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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