ChemSpider 2D Image | devapamil | C26H36N2O3

devapamil

  • Molecular FormulaC26H36N2O3
  • Average mass424.576 Da
  • Monoisotopic mass424.272583 Da
  • ChemSpider ID59244

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

2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-((2-(3-methoxyphenyl)ethyl)(methyl)amino)pentanenitrile
2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}pentanenitrile [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-2-isopropyl-5-{[2-(3-méthoxyphényl)éthyl](méthyl)amino}pentanenitrile [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-{[2-(3-methoxyphenyl)ethyl](methyl)amino}pentannitril [German] [ACD/IUPAC Name]
3,4-Dimethoxy-a-[3-[[2-(3-methoxyphenyl)ethyl]methylamino]propyl]-α-(1-methylethyl)benzeneacetonitrile
92302-55-1 [RN]
Benzeneacetonitrile, 3,4-dimethoxy-α-(3-((2-(3-methoxyphenyl)ethyl)methylamino)propyl)-α-(1-methylethyl)-, (-)-
Benzeneacetonitrile, 3,4-dimethoxy-α-[3-[[2-(3-methoxyphenyl)ethyl]methylamino]propyl]-α-(1-methylethyl)- [ACD/Index Name]
devapamil [INN]
DEVAPAMIL, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:M6142PTV7J [DBID]
C13763 [DBID]
M6142PTV7J [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 567.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.7±30.1 °C
Index of Refraction: 1.530
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.26
ACD/KOC (pH 5.5): 5.86
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 25.20
ACD/KOC (pH 7.4): 117.01
Polar Surface Area: 55 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 405.4±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  0.4049
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9136
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4624  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2404
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3681
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 16.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  6.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.2324 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.45E+006
      Log Koc:  6.162 

 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 = 3.329 (BCF = 2134)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.097E+009  hours   (3.374E+008 days)
    Half-Life from Model Lake : 8.833E+010  hours   (3.68E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       1.53e-005       1.34         1000       
   Water     2.49            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  19.9            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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