ChemSpider 2D Image | Methyl {[2-({[1-(2-thienylsulfonyl)-3-piperidinyl]carbonyl}amino)-3-thienyl]carbonyl}carbamate | C17H19N3O6S3

Methyl {[2-({[1-(2-thienylsulfonyl)-3-piperidinyl]carbonyl}amino)-3-thienyl]carbonyl}carbamate

  • Molecular FormulaC17H19N3O6S3
  • Average mass457.544 Da
  • Monoisotopic mass457.044006 Da
  • ChemSpider ID20793340

More details:

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

{[2-({[1-(2-Thiénylsulfonyl)-3-pipéridinyl]carbonyl}amino)-3-thiényl]carbonyl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[[2-[[[1-(2-thienylsulfonyl)-3-piperidinyl]carbonyl]amino]-3-thienyl]carbonyl]-, methyl ester [ACD/Index Name]
Methyl {[2-({[1-(2-thienylsulfonyl)-3-piperidinyl]carbonyl}amino)-3-thienyl]carbonyl}carbamate [ACD/IUPAC Name]
Methyl-{[2-({[1-(2-thienylsulfonyl)-3-piperidinyl]carbonyl}amino)-3-thienyl]carbonyl}carbamat [German] [ACD/IUPAC Name]
methyl (2-(1-(thiophen-2-ylsulfonyl)piperidine-3-carboxamido)thiophene-3-carbonyl)carbamate

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

Density: 1.5±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 109.4±0.0 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.88
ACD/KOC (pH 5.5): 571.49
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 49.81
ACD/KOC (pH 7.4): 570.69
Polar Surface Area: 187 Å2
Polarizability: 43.4±0.0 10-24cm3
Surface Tension: 69.2±0.0 dyne/cm
Molar Volume: 302.7±0.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-017  (Modified Grain method)
    Subcooled liquid VP: 2.99E-014 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):  59.54
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.143 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -16.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7399
   Biowin2 (Non-Linear Model)     :   0.3107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1339  (months      )
   Biowin4 (Primary Survey Model) :   3.3931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3896
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7291
 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):  3.99E-012 Pa (2.99E-014 mm Hg)
  Log Koa (Koawin est  ): 18.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+005 
       Octanol/air (Koa) model:  5.89E+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 =  62.5898 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.051 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    :  1028
      Log Koc:  3.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.658E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.177  days   
  Kb Half-Life at pH 7:     141.769  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.518 (BCF = 3.295)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.228E+015  hours   (1.345E+014 days)
    Half-Life from Model Lake : 3.521E+016  hours   (1.467E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000261        4.1          1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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