ChemSpider 2D Image | Rafabegron | C21H23ClN2O4

Rafabegron

  • Molecular FormulaC21H23ClN2O4
  • Average mass402.871 Da
  • Monoisotopic mass402.134644 Da
  • ChemSpider ID4591391

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

({3-[(2R)-2-{[(2R)-2-(3-Chlorophenyl)-2-hydroxyethyl]amino}propyl]-1H-indol-7-yl}oxy)acetic acid [ACD/IUPAC Name]
({3-[(2R)-2-{[(2R)-2-(3-Chlorphenyl)-2-hydroxyethyl]amino}propyl]-1H-indol-7-yl}oxy)essigsäure [German] [ACD/IUPAC Name]
2-((3-((R)-2-(((R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)-1H-indol-7-yl)oxy)acetic acid
244081-42-3 [RN]
Acetic acid, 2-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]oxy]- [ACD/Index Name]
Acide ({3-[(2R)-2-{[(2R)-2-(3-chlorophényl)-2-hydroxyéthyl]amino}propyl]-1H-indol-7-yl}oxy)acétique [French] [ACD/IUPAC Name]
LN3E1Q0SU2
Rafabegron [INN]
rafabegrón [Spanish] [INN]
rafabégron [French] [INN]
More...

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

8318 [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: 665.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 356.0±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.05
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.00
Polar Surface Area: 95 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 299.4±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-017  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  86.8
       log Kow used: -0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -18.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9452
   Biowin2 (Non-Linear Model)     :   0.7248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1394
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0631
 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):  5.61E-012 Pa (4.21E-014 mm Hg)
  Log Koa (Koawin est  ): 18.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E+005 
       Octanol/air (Koa) model:  4E+005 
   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 = 313.7307 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.547 Min
   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    :  4030
      Log Koc:  3.605 

 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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.339E+017  hours   (1.391E+016 days)
    Half-Life from Model Lake : 3.642E+018  hours   (1.518E+017 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       2.76e-006       0.818        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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