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Search term: MF = 'C_{21}H_{30}N_{4}O_{5}S_{2}'
ChemSpider 2D Image | Ethyl 1-{[(1-butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetyl}-4-piperidinecarboxylate | C21H30N4O5S2

Ethyl 1-{[(1-butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetyl}-4-piperidinecarboxylate

  • Molecular FormulaC21H30N4O5S2
  • Average mass482.617 Da
  • Monoisotopic mass482.165771 Da
  • ChemSpider ID2271460

More details:

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

1-{2-[(1-Butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acétyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-[[5-(aminosulfonyl)-1-butyl-1H-benzimidazol-2-yl]thio]acetyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{[(1-butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{[(1-butyl-5-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]

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

MLS000098152 [DBID]
SMR000061261 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.3±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 124.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.29
ACD/KOC (pH 5.5): 540.91
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.34
ACD/KOC (pH 7.4): 541.52
Polar Surface Area: 158 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 342.0±7.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-016  (Modified Grain method)
    Subcooled liquid VP: 3.3E-013 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):  3.936
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.437E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -17.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0105
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8549  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6338
 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):  4.4E-011 Pa (3.3E-013 mm Hg)
  Log Koa (Koawin est  ): 20.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+004 
       Octanol/air (Koa) model:  3.62E+007 
   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 =  54.4750 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.356 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    :  3.112E+004
      Log Koc:  4.493 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.438 (BCF = 27.4)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+016  hours   (5.37E+014 days)
    Half-Life from Model Lake : 1.406E+017  hours   (5.858E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       4.81e-006       4.71         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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