ChemSpider 2D Image | SU-14813 | C23H27FN4O4

SU-14813

  • Molecular FormulaC23H27FN4O4
  • Average mass442.483 Da
  • Monoisotopic mass442.201630 Da
  • ChemSpider ID8313772

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-3-carboxamide, 5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(4-morpholinyl)propyl]-2,4-dimethyl- [ACD/Index Name]
5-((5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl)-N-(2-hydroxy-3-morpholin-4-ylpropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
5-[(Z)-(5-Fluor-2-oxo-1,2-dihydro-3H-indol-3-yliden)methyl]-N-[2-hydroxy-3-(4-morpholinyl)propyl]-2,4-dimethyl-1H-pyrrol-3-carboxamid [German] [ACD/IUPAC Name]
5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(4-morpholinyl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide [ACD/IUPAC Name]
5-[(Z)-(5-Fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidène)méthyl]-N-[2-hydroxy-3-(4-morpholinyl)propyl]-2,4-diméthyl-1H-pyrrole-3-carboxamide [French] [ACD/IUPAC Name]
627908-92-3 [RN]
SU-14813
(Z)-5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-N-(2-hydroxy-3-morpholinopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
452104-85-7 [RN]
452105-23-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZZ6VH5MZ17 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 685.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±3.0 kJ/mol
    Flash Point: 368.5±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.47
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.55
    ACD/KOC (pH 7.4): 144.10
    Polar Surface Area: 107 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 329.7±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-020  (Modified Grain method)
    Subcooled liquid VP: 5.6E-017 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):  53.96
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.928E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -22.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6726
   Biowin2 (Non-Linear Model)     :   0.2188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8597  (months      )
   Biowin4 (Primary Survey Model) :   3.3148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0211
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1306
 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):  7.47E-015 Pa (5.6E-017 mm Hg)
  Log Koa (Koawin est  ): 22.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E+008 
       Octanol/air (Koa) model:  1.95E+010 
   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 = 443.4809 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.365 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.044001 E-17 cm3/molecule-sec
      Half-Life =     0.114 Days (at 7E11 mol/cm3)
      Half-Life =      2.738 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1385
      Log Koc:  3.141 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.468E+021  hours   (1.028E+020 days)
    Half-Life from Model Lake : 2.692E+022  hours   (1.122E+021 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       2.18e-007       0.478        1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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