ChemSpider 2D Image | (2S)-1-(Carbamoylamino)-1-oxo-2-propanyl 4-bromo-3-[(4-methyl-1-piperidinyl)sulfonyl]benzoate | C17H22BrN3O6S

(2S)-1-(Carbamoylamino)-1-oxo-2-propanyl 4-bromo-3-[(4-methyl-1-piperidinyl)sulfonyl]benzoate

  • Molecular FormulaC17H22BrN3O6S
  • Average mass476.342 Da
  • Monoisotopic mass475.041260 Da
  • ChemSpider ID1958324

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(Carbamoylamino)-1-oxo-2-propanyl 4-bromo-3-[(4-methyl-1-piperidinyl)sulfonyl]benzoate [ACD/IUPAC Name]
(2S)-1-(Carbamoylamino)-1-oxo-2-propanyl-4-brom-3-[(4-methyl-1-piperidinyl)sulfonyl]benzoat [German] [ACD/IUPAC Name]
4-Bromo-3-[(4-méthyl-1-pipéridinyl)sulfonyl]benzoate de (2S)-1-(carbamoylamino)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-3-[(4-methyl-1-piperidinyl)sulfonyl]-, (1S)-2-[(aminocarbonyl)amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]

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

ZINC03522095 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.72
ACD/KOC (pH 5.5): 578.34
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.10
ACD/KOC (pH 7.4): 571.22
Polar Surface Area: 144 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 315.5±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.83E-012 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):  0.2731
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.095E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -14.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5846
   Biowin2 (Non-Linear Model)     :   0.2052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1507  (months      )
   Biowin4 (Primary Survey Model) :   3.2359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1283
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0440
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 18.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  9.23E+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 =  32.3941 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.962 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    :  2262
      Log Koc:  3.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.067E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.521  days   
  Kb Half-Life at pH 7:      75.211  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.519 (BCF = 330.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+013  hours   (5.405E+011 days)
    Half-Life from Model Lake : 1.415E+014  hours   (5.897E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.00046         7.92         1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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