ChemSpider 2D Image | Capsinolol | C23H40N2O4

Capsinolol

  • Molecular FormulaC23H40N2O4
  • Average mass408.575 Da
  • Monoisotopic mass408.298798 Da
  • ChemSpider ID8063376

More details:






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

Capsinolol [Wiki]
N-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-3-methoxybenzyl}nonanamid [German] [ACD/IUPAC Name]
N-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-3-methoxybenzyl}nonanamide [ACD/IUPAC Name]
N-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-3-méthoxybenzyl}nonanamide [French] [ACD/IUPAC Name]
N-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzyl}nonanamide
Nonanamide, N-[[4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-3-methoxyphenyl]methyl]- [ACD/Index Name]
Nonanoic acid 4-(2-hydroxy-3-isopropylamino-propoxy)-3-methoxy-benzylamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 599.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.5±30.1 °C
Index of Refraction: 1.505
Molar Refractivity: 118.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.38
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 5.54
ACD/KOC (pH 7.4): 29.84
Polar Surface Area: 80 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 397.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-014  (Modified Grain method)
    Subcooled liquid VP: 4.84E-012 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):  3.115
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.349E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -16.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4480
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6085  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5221
   Biowin6 (MITI Non-Linear Model):   0.2613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0931
 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):  6.45E-010 Pa (4.84E-012 mm Hg)
  Log Koa (Koawin est  ): 19.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E+003 
       Octanol/air (Koa) model:  1.28E+007 
   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 = 178.1714 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 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    :  1.134E+004
      Log Koc:  4.055 

 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 = 1.300 (BCF = 19.96)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.174E+014  hours   (3.823E+013 days)
    Half-Life from Model Lake : 1.001E+016  hours   (4.17E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       2.76e-006       1.44         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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