ChemSpider 2D Image | ingliforib | C23H24ClN3O5


  • Molecular FormulaC23H24ClN3O5
  • Average mass457.907 Da
  • Monoisotopic mass457.140442 Da
  • ChemSpider ID4953797
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

186392-65-4 [RN]
1H-Indole-2-carboxamide, 5-chloro-N-[(1S,2R)-3-[(3R,4S)-3,4-dihydroxy-1-pyrrolidinyl]-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]- [ACD/Index Name]
5-Chlor-N-{(2S,3R)-4-[(3R,4S)-3,4-dihydroxy-1-pyrrolidinyl]-3-hydroxy-4-oxo-1-phenyl-2-butanyl}-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-{(2S,3R)-4-[(3R,4S)-3,4-dihydroxy-1-pyrrolidinyl]-3-hydroxy-4-oxo-1-phenyl-2-butanyl}-1H-indole-2-carboxamide [ACD/IUPAC Name]
5-Chloro-N-{(2S,3R)-4-[(3R,4S)-3,4-dihydroxy-1-pyrrolidinyl]-3-hydroxy-4-oxo-1-phényl-2-butanyl}-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
ingliforib [INN] [USAN]
ingliforib [French] [INN]
ingliforib [Spanish] [INN]
ingliforibum [Latin] [INN]

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

8134 [DBID]
CP-296 [DBID]
CP-368 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 843.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 128.4±3.0 kJ/mol
    Flash Point: 463.8±34.3 °C
    Index of Refraction: 1.713
    Molar Refractivity: 120.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.97
    ACD/KOC (pH 5.5): 205.79
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.97
    ACD/KOC (pH 7.4): 205.78
    Polar Surface Area: 126 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 81.5±3.0 dyne/cm
    Molar Volume: 306.1±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) =  0.51
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  733.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  321.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.65E-023  (Modified Grain method)
        Subcooled liquid VP: 2.13E-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):  483.9
           log Kow used: 0.51 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  60239 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.202E-025 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.51  (KowWin est)
      Log Kaw used:  -18.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.700
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4264
       Biowin2 (Non-Linear Model)     :   0.9963
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2993  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7573  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0739
       Biowin6 (MITI Non-Linear Model):   0.0057
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5590
     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):  2.84E-017 Pa (2.13E-019 mm Hg)
      Log Koa (Koawin est  ): 18.700
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.06E+011 
           Octanol/air (Koa) model:  1.23E+006 
       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 = 133.7733 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.959 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    :  2202
          Log Koc:  3.343 
     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: 0.51 (estimated)
     Volatilization from Water:
        Henry LC:  1.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  7.93E+016  hours   (3.304E+015 days)
        Half-Life from Model Lake :  8.65E+017  hours   (3.604E+016 days)
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.124           1.92         1000       
       Water     50.4            900          1000       
       Soil      49.4            1.8e+003     1000       
       Sediment  0.0997          8.1e+003     0          
         Persistence Time: 649 hr

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