ChemSpider 2D Image | barucainide | C22H30N2O2

barucainide

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID129473

More details:

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

14NFL30YOH
1-Butanamine, 4-[[1,3-dihydro-6-methyl-4-(phenylmethyl)furo[3,4-c]pyridin-7-yl]oxy]-N-(1-methylethyl)- [ACD/Index Name]
4-((1,3-Dihydro-6-methyl-4-benzylfuro[3,4-c]pyridin-7-yl)oxy)-N-isopropylbutylamine
4-[(4-Benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-isopropyl-1-butanamin [German] [ACD/IUPAC Name]
4-[(4-Benzyl-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-isopropyl-1-butanamine [ACD/IUPAC Name]
4-[(4-Benzyl-6-méthyl-1,3-dihydrofuro[3,4-c]pyridin-7-yl)oxy]-N-isopropyl-1-butanamine [French] [ACD/IUPAC Name]
4-Benzyl-1,3-dihydro-7-(4-(isopropylamino)butoxy)-6-methylfuro(3,4-c)pyridine
79784-22-8 [RN]
barucainide [INN]
Barucainide [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5620 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.97
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 1.97
ACD/KOC (pH 7.4): 9.01
Polar Surface Area: 43 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 330.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-009  (Modified Grain method)
    Subcooled liquid VP: 4.77E-007 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):  4.808
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.857E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6000
   Biowin2 (Non-Linear Model)     :   0.3141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0316  (months      )
   Biowin4 (Primary Survey Model) :   3.2960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0827
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5870
 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):  6.36E-005 Pa (4.77E-007 mm Hg)
  Log Koa (Koawin est  ): 15.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  2.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1593 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.558E+005
      Log Koc:  5.193 

 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 = 2.989 (BCF = 973.9)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.09E+009  hours   (2.538E+008 days)
    Half-Life from Model Lake : 6.644E+010  hours   (2.768E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       2.52e-006       1.89         1000       
   Water     6.9             1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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