ChemSpider 2D Image | 2-Bromo-N-[2-({3-[(2-cyano-1H-indol-5-yl)oxy]-2-hydroxypropyl}amino)-2-methylpropyl]acetamide | C18H23BrN4O3

2-Bromo-N-[2-({3-[(2-cyano-1H-indol-5-yl)oxy]-2-hydroxypropyl}amino)-2-methylpropyl]acetamide

  • Molecular FormulaC18H23BrN4O3
  • Average mass423.304 Da
  • Monoisotopic mass422.095337 Da
  • ChemSpider ID111480

More details:

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

2-Brom-N-[2-({3-[(2-cyan-1H-indol-5-yl)oxy]-2-hydroxypropyl}amino)-2-methylpropyl]acetamid [German] [ACD/IUPAC Name]
2-Bromo-N-[2-({3-[(2-cyano-1H-indol-5-yl)oxy]-2-hydroxypropyl}amino)-2-methylpropyl]acetamide [ACD/IUPAC Name]
2-Bromo-N-[2-({3-[(2-cyano-1H-indol-5-yl)oxy]-2-hydroxypropyl}amino)-2-méthylpropyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-bromo-N-[2-[[3-[(2-cyano-1H-indol-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]- [ACD/Index Name]
95034-01-8 [RN]
Acetamide, 2-bromo-N-(2-((3-((2-cyano-1H-indol-4-yl)oxy)-2-hydroxypropyl)amino)-2-methylpropyl)-, (2S-(2α,5α,6β))-
ACETAMIDE,2-BROMO-N-[2-[[3-[(2-CYANO-1H-INDOL-4-YL)OXY]-2-HYDROXYPROPYL]AMINO]-2-METHYLPROPYL]-
Bam-cyp
N-(Bromoacetylamino)cyanopindolol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 715.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 386.7±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.66
Polar Surface Area: 110 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 290.4±5.0 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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-016  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  348.6
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6649.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.924E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -22.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2775
   Biowin2 (Non-Linear Model)     :   0.9336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0702  (months      )
   Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3858
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1784
 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):  1E-011 Pa (7.51E-014 mm Hg)
  Log Koa (Koawin est  ): 23.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+005 
       Octanol/air (Koa) model:  3.78E+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 = 174.1590 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 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    :  1283
      Log Koc:  3.108 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.817E+021  hours   (7.57E+019 days)
    Half-Life from Model Lake : 1.982E+022  hours   (8.259E+020 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       1.59e-010       1.47         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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