ChemSpider 2D Image | 4-(4-Chlorobenzyl)-N-(4-methylbenzyl)-1-piperazinecarbothioamide | C20H24ClN3S

4-(4-Chlorobenzyl)-N-(4-methylbenzyl)-1-piperazinecarbothioamide

  • Molecular FormulaC20H24ClN3S
  • Average mass373.943 Da
  • Monoisotopic mass373.137939 Da
  • ChemSpider ID13053478

More details:

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

1-Piperazinecarbothioamide, 4-[(4-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
4-(4-Chlorbenzyl)-N-(4-methylbenzyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-N-(4-methylbenzyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-N-(4-méthylbenzyl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
{4-[(4-chlorophenyl)methyl]piperazinyl}{[(4-methylphenyl)methyl]amino}methane-1-thione
4-(4-chlorobenzyl)-N-(4-methylbenzyl)piperazine-1-carbothioamide
4-(4-Chloro-benzyl)-piperazine-1-carbothioic acid 4-methyl-benzylamide
4-[(4-CHLOROPHENYL)METHYL]-N-[(4-METHYLPHENYL)METHYL]PIPERAZINE-1-CARBOTHIOAMIDE
MFCD04226780

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.6±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 457.77
ACD/KOC (pH 5.5): 2707.25
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 510.20
ACD/KOC (pH 7.4): 3017.35
Polar Surface Area: 51 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 303.7±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  16.48
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.702E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4467
   Biowin2 (Non-Linear Model)     :   0.0366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7823  (months      )
   Biowin4 (Primary Survey Model) :   2.9918  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2777
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8389
 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):  1.25E-005 Pa (9.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  24.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.1172 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.269 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.623E+005
      Log Koc:  5.210 

 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 = 2.399 (BCF = 250.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.371E+008  hours   (1.821E+007 days)
    Half-Life from Model Lake : 4.769E+009  hours   (1.987E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000164        0.976        1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.74            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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