ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-5-{[2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile | C26H36N2O4

2-(3,4-Dimethoxyphenyl)-5-{[2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID138224

More details:

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

2-(3,4-Dimethoxyphenyl)-5-{[2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-5-{[2-(4-hydroxy-3-méthoxyphényl)éthyl](méthyl)amino}-2-isopropylpentanenitrile [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-5-{[2-(4-hydroxy-3-methoxyphenyl)ethyl](methyl)amino}-2-isopropylpentannitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, α-(3-((2-(4-hydroxy-3-methoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-α-(1-methylethyl)-
Benzeneacetonitrile, α-[3-[[2-(4-hydroxy-3-methoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-α-(1-methylethyl)- [ACD/Index Name]
2-(3,4-Dimethoxyphenyl)-5-((4-hydroxy-3-methoxyphenethyl)(methyl)amino)-2-isopropylpentanenitrile
2-(3,4-dimethoxyphenyl)-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
77326-93-3 [RN]
N-Desmethylverapamil
p-O-Desmethyl verapamil
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 600.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 316.7±31.5 °C
    Index of Refraction: 1.542
    Molar Refractivity: 127.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.85
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 10.56
    ACD/KOC (pH 7.4): 67.04
    Polar Surface Area: 75 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 403.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 2.26E-010 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):  1.367
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.556E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -15.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0218
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4834  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2488
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1919
 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):  3.01E-008 Pa (2.26E-010 mm Hg)
  Log Koa (Koawin est  ): 19.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.6 
       Octanol/air (Koa) model:  1.22E+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 = 175.7239 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.398E+006
      Log Koc:  6.380 

 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 = 2.762 (BCF = 578.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.929E+013  hours   (3.304E+012 days)
    Half-Life from Model Lake : 8.649E+014  hours   (3.604E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       1.49e-007       1.46         1000       
   Water     3.58            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.44            3.89e+004    0          
     Persistence Time: 8.58e+003 hr

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