ChemSpider 2D Image | CP-91149 | C21H22ClN3O3

CP-91149

  • Molecular FormulaC21H22ClN3O3
  • Average mass399.871 Da
  • Monoisotopic mass399.134979 Da
  • ChemSpider ID8019615

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-3-[(5-chloro-1H-indol-2-yl)formamido]-2-hydroxy-N,N-dimethyl-4-phenylbutanamide
186392-40-5 [RN]
1H-Indole-2-carboxamide, 5-chloro-N-[(1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]- [ACD/Index Name]
5-Chlor-N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenyl-2-butanyl]-1H-indol-2-carboxamid [German] [ACD/IUPAC Name]
5-chloro-N-[(1S,2R)-3-(dimethylamino)-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-1H-indole-2-carboxamide
5-Chloro-N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenyl-2-butanyl]-1H-indole-2-carboxamide [ACD/IUPAC Name]
5-Chloro-N-[(2S,3R)-4-(diméthylamino)-3-hydroxy-4-oxo-1-phényl-2-butanyl]-1H-indole-2-carboxamide [French] [ACD/IUPAC Name]
5-chloro-N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CP 91,149
CP-91149
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O8EV00W45A [DBID]
UNII:O8EV00W45A [DBID]
UNII-O8EV00W45A [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: 724.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.0±3.0 kJ/mol
    Flash Point: 391.7±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 240.12
    ACD/KOC (pH 5.5): 1760.01
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 240.12
    ACD/KOC (pH 7.4): 1759.99
    Polar Surface Area: 85 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 300.0±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-017  (Modified Grain method)
    Subcooled liquid VP: 1.53E-014 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):  32.43
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  946.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.510E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1365
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1076  (months      )
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1392
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8225
 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):  2.04E-012 Pa (1.53E-014 mm Hg)
  Log Koa (Koawin est  ): 17.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+006 
       Octanol/air (Koa) model:  8.02E+004 
   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 = 115.4306 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 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    :  6557
      Log Koc:  3.817 

 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 = 0.432 (BCF = 2.701)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.652E+013  hours   (3.188E+012 days)
    Half-Life from Model Lake : 8.348E+014  hours   (3.478E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.00926         2.22         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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