ChemSpider 2D Image | Methyl (4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)carbothioyl]amino}phenyl)acetate | C21H30N4O3S

Methyl (4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)carbothioyl]amino}phenyl)acetate

  • Molecular FormulaC21H30N4O3S
  • Average mass418.553 Da
  • Monoisotopic mass418.203857 Da
  • ChemSpider ID1022727

More details:






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

(4-{[(4'-Carbamoyl-1,4'-bipipéridin-1'-yl)carbonothioyl]amino}phényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-[[[4'-(aminocarbonyl)[1,4'-bipiperidin]-1'-yl]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl (4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)carbonothioyl]amino}phenyl)acetate [ACD/IUPAC Name]
Methyl (4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)carbothioyl]amino}phenyl)acetate
Methyl-(4-{[(4'-carbamoyl-1,4'-bipiperidin-1'-yl)carbonothioyl]amino}phenyl)acetat [German] [ACD/IUPAC Name]
{4-[(4'-Carbamoyl-[1,4']bipiperidinyl-1'-carbothioyl)-amino]-phenyl}-acetic acid methyl ester
516457-97-9 [RN]
AC1LO4PV
AGN-PC-0K23SI
AKOS002336007
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42034345 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 589.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.1±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.87
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 125.31
Polar Surface Area: 120 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 324.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  51.86
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.74 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 :   1.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.901E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -16.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.9592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7642  (months      )
   Biowin4 (Primary Survey Model) :   3.3737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2018
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2001
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 18.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  2.97E+005 
   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 = 234.4379 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2618
      Log Koc:  3.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.793 (BCF = 6.208)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.806E+014  hours   (2.836E+013 days)
    Half-Life from Model Lake : 7.425E+015  hours   (3.094E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       9.2e-008        1.09         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr




                    

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