ChemSpider 2D Image | (S)-gallopamil | C28H40N2O5

(S)-gallopamil

  • Molecular FormulaC28H40N2O5
  • Average mass484.628 Da
  • Monoisotopic mass484.293732 Da
  • ChemSpider ID5036237

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-5-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile [ACD/IUPAC Name]
(2S)-5-{[2-(3,4-Diméthoxyphényl)éthyl](méthyl)amino}-2-isopropyl-2-(3,4,5-triméthoxyphényl)pentanenitrile [French] [ACD/IUPAC Name]
(2S)-5-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentannitril [German] [ACD/IUPAC Name]
(S)-gallopamil
Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4,5-trimethoxy-α-(1-methylethyl)-, (αS)- [ACD/Index Name]
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)valeronitrile
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
More...

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

Lopac-M-5644 [DBID]
NCGC00015686-01 [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: 605.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.2±31.5 °C
Index of Refraction: 1.523
Molar Refractivity: 138.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.74
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 15.81
ACD/KOC (pH 7.4): 90.50
Polar Surface Area: 73 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 453.4±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  0.5179
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.255E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -13.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1489
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4366
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9803
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 18.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  5.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.4765 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.715 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.48E+007
      Log Koc:  7.170 

 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 = 2.890 (BCF = 776.7)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+012  hours   (1.033E+011 days)
    Half-Life from Model Lake : 2.704E+013  hours   (1.127E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       1.1e-006        0.857        1000       
   Water     3.4             4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.57            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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