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ChemSpider 2D Image | Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate | C14H19N3O2S

Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate

  • Molecular FormulaC14H19N3O2S
  • Average mass293.385 Da
  • Monoisotopic mass293.119812 Da
  • ChemSpider ID634340

More details:






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

3-{[(4-Méthyl-1-pipérazinyl)carbonothioyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(4-methyl-1-piperazinyl)thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate [ACD/IUPAC Name]
Methyl-3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoat [German] [ACD/IUPAC Name]
METHYL 3-(4-METHYLPIPERAZINE-1-CARBOTHIOYLAMINO)BENZOATE
METHYL 3-[(4-METHYLPIPERAZINE-1-CARBOTHIOYL)AMINO]BENZOATE
methyl 3-{[(4-methylpiperazinyl)thioxomethyl]amino}benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 404.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.4±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 33.23
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.48
ACD/KOC (pH 7.4): 131.13
Polar Surface Area: 77 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 232.9±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-007  (Modified Grain method)
    Subcooled liquid VP: 7.38E-006 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):  1.737e+004
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  984.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.867E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -10.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7869
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3374
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6557
 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):  0.000984 Pa (7.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.0859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0992 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.6535 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.98
      Log Koc:  1.919 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.371E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.344  years  
  Kb Half-Life at pH 7:      23.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.108 (BCF = 1.281)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+009  hours   (5.323E+007 days)
    Half-Life from Model Lake : 1.394E+010  hours   (5.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.15e-005       1.38         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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