ChemSpider 2D Image | FR236913 | C24H26N6O3

FR236913

  • Molecular FormulaC24H26N6O3
  • Average mass446.502 Da
  • Monoisotopic mass446.206635 Da
  • ChemSpider ID394602

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE
1-[(2R)-4-{6-[(Benzylcarbamoyl)amino]-1H-indol-1-yl}-1-hydroxy-2-butanyl]-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
1-[(2R)-4-{6-[(Benzylcarbamoyl)amino]-1H-indol-1-yl}-1-hydroxy-2-butanyl]-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
1-[(2R)-4-{6-[(Benzylcarbamoyl)amino]-1H-indol-1-yl}-1-hydroxy-2-butanyl]-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Imidazole-4-carboxamide, 1-[(1R)-1-(hydroxymethyl)-3-[6-[[[(phenylmethyl)amino]carbonyl]amino]-1H-indol-1-yl]propyl]- [ACD/Index Name]
FR236913
1-[(2R)-4-{6-[(benzylcarbamoyl)amino]-1H-indol-1-yl}-1-hydroxybutan-2-yl]-1H-imidazole-4-carboxamide
1-[(2R)-4-{6-[(benzylcarbamoyl)amino]indol-1-yl}-1-hydroxybutan-2-yl]imidazole-4-carboxamide
FR9

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

Density: 1.4±0.1 g/cm3
Boiling Point: 792.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 433.3±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.21
ACD/KOC (pH 5.5): 182.43
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.42
ACD/KOC (pH 7.4): 186.34
Polar Surface Area: 127 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 328.9±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  767.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  337.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-022  (Modified Grain method)
    Subcooled liquid VP: 6.14E-019 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):  9.71
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -24.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0319
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1880
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6212
 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):  8.19E-017 Pa (6.14E-019 mm Hg)
  Log Koa (Koawin est  ): 27.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+010 
       Octanol/air (Koa) model:  4.88E+014 
   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 = 254.1495 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 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    :  2.604E+004
      Log Koc:  4.416 

 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 = 0.641 (BCF = 4.374)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.583E+023  hours   (1.076E+022 days)
    Half-Life from Model Lake : 2.818E+024  hours   (1.174E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.64e-007       1.01         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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