N-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-4-(1H-indol-2-ylcarbonyl)-1-piperazinecarboxamide

Molecular FormulaC₂₄H₂₅N₅O₅
Average mass463.486 Da
Monoisotopic mass463.185577 Da
ChemSpider ID17488215

- 1 of 1 defined stereocentres

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Names and Synonyms

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

1-Piperazinecarboxamide, N-[(1S)-2-(1,3-benzodioxol-5-ylamino)-1-methyl-2-oxoethyl]-4-(1H-indol-2-ylcarbonyl)- [ACD/Index Name]

N-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-4-(1H-indol-2-ylcarbonyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]

N-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-4-(1H-indol-2-ylcarbonyl)-1-piperazinecarboxamide [ACD/IUPAC Name]

N-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-4-(1H-indol-2-ylcarbonyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]

4-(1H-Indole-2-carbonyl)-piperazine-1-carboxylic acid [1-(benzo[1,3]dioxol-5-ylcarbamoyl)-ethyl]-amide

956409-27-1 [RN]

N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-4-(1H-indol-2-ylcarbonyl)piperazine-1-carboxamide

N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	829.7±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization:	120.6±3.0 kJ/mol
Flash Point:	455.6±34.3 °C
Index of Refraction:	1.699
Molar Refractivity:	124.9±0.3 cm³
#H bond acceptors:	10
#H bond donors:	3
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	0.92
ACD/LogD (pH 5.5):	1.15
ACD/BCF (pH 5.5):	4.40
ACD/KOC (pH 5.5):	100.44
ACD/LogD (pH 7.4):	1.15
ACD/BCF (pH 7.4):	4.40
ACD/KOC (pH 7.4):	100.44
Polar Surface Area:	116 Å²
Polarizability:	49.5±0.5 10^-24cm³
Surface Tension:	72.8±3.0 dyne/cm
Molar Volume:	323.6±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-018  (Modified Grain method)
    Subcooled liquid VP: 9.4E-015 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):  54.4
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65366 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.980E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -24.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2525
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0491  (months      )
   Biowin4 (Primary Survey Model) :   3.5704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3025
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3574
 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):  1.25E-012 Pa (9.4E-015 mm Hg)
  Log Koa (Koawin est  ): 24.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+006 
       Octanol/air (Koa) model:  7.05E+011 
   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 = 407.0871 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.918 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  909.4
      Log Koc:  2.959 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+023  hours   (5.5E+021 days)
    Half-Life from Model Lake :  1.44E+024  hours   (5.999E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.83e-011       0.563        1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site

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N-[(2S)-1-(1,3-Benzodioxol-5-ylamino)-1-oxo-2-propanyl]-4-(1H-indol-2-ylcarbonyl)-1-piperazinecarboxamide

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