ChemSpider 2D Image | Pindobind | C23H34BrN3O3

Pindobind

  • Molecular FormulaC23H34BrN3O3
  • Average mass480.438 Da
  • Monoisotopic mass479.178345 Da
  • ChemSpider ID4661

More details:

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

2-Brom-N-[4-(2-{[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino}-2-propanyl)-1-methylcyclohexyl]acetamid [German] [ACD/IUPAC Name]
2-Bromo-N-[4-(2-{[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino}-2-propanyl)-1-methylcyclohexyl]acetamide [ACD/IUPAC Name]
2-Bromo-N-[4-(2-{[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino}-2-propanyl)-1-méthylcyclohexyl]acétamide [French] [ACD/IUPAC Name]
2-bromo-n-[4-(2-{[2-hydroxy-3-(1h-indol-4-yloxy)propyl]amino}propan-2-yl)-1-methylcyclohexyl]acetamide
Acetamide, 2-bromo-N-[4-[1-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-1-methylethyl]-1-methylcyclohexyl]- [ACD/Index Name]
Pindobind [Wiki]
106469-52-7 [RN]
2-Bromo-N-(4-(1-((2-hydroxy-3-(1H-indol-4-yloxy)propyl)amino)-1-methylethyl)-1-methylcyclohexyl)acetamide
2-Bromo-N-(4-{1-[2-hydroxy-3-(1H-indol-4-yloxy)-propylamino]-1-methyl-ethyl}-1-methyl-cyclohexyl)-acetamide
2-bromo-N-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]acetamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 692.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 372.7±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.35
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 2.44
ACD/KOC (pH 7.4): 14.96
Polar Surface Area: 86 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 360.3±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-017  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.6263
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.26 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 :   1.65E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.735E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -20.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7594
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8142  (months      )
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2623
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7975
 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):  2.6E-012 Pa (1.95E-014 mm Hg)
  Log Koa (Koawin est  ): 23.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+006 
       Octanol/air (Koa) model:  1.95E+011 
   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 = 306.5647 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.121 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    :  1.385E+004
      Log Koc:  4.141 

 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 = 1.520 (BCF = 33.12)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.778E+018  hours   (3.241E+017 days)
    Half-Life from Model Lake : 8.485E+019  hours   (3.535E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       6.83e-008       0.837        1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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