ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)-1-piperazinecarbothioamide | C21H25N3O2S

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

  • Molecular FormulaC21H25N3O2S
  • Average mass383.507 Da
  • Monoisotopic mass383.166748 Da
  • ChemSpider ID1109921

More details:

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

1-Piperazinecarbothioamide, 4-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)- [ACD/Index Name]
4-(1,3-Benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-ylméthyl)-N-(2,3-diméthylphényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(2H-1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
4-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl][(2,3-dimethylphenyl)amino]methane-1-thione
4-(1,3-benzodioxol-5-ylmethyl)-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbothioic acid (2,3-dimethyl-phenyl)-amide

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

MLS000575658 [DBID]
SMR000196692 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.8±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 84.95
ACD/KOC (pH 5.5): 808.73
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.55
ACD/KOC (pH 7.4): 909.64
Polar Surface Area: 69 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 297.1±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-008 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):  197.7
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9726 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 :   2.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.100E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0155
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8756  (months      )
   Biowin4 (Primary Survey Model) :   3.0553  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1099
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1456
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 12.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 593.9847 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.965 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): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.6
      Log Koc:  2.344 

 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 = 1.374 (BCF = 23.64)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.142E+008  hours   (2.142E+007 days)
    Half-Life from Model Lake : 5.609E+009  hours   (2.337E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.000604        0.375        1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.163           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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