Verapamil C27H38N2O4 structure

Flashcard maker : Alicia Bennett
Molecular Formula C27H38N2O4
Average mass 454.602 Da
Density 1.1±0.1 g/cm3
Boiling Point 586.2±50.0 °C at 760 mmHg
Flash Point 308.3±30.1 °C
Molar Refractivity 131.9±0.3 cm3
Polarizability 52.3±0.5 10-24cm3
Surface Tension 37.7±3.0 dyne/cm
Molar Volume 429.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental LogP:

      3.899 Vitas-M STK538085
  • Miscellaneous
    • Bio Activity:

      Antiarrhythmic (class IV) agent; Zerenex Molecular
      [ZBioX-0619]
  • Gas Chromatography
    • Retention Index (Kovats):

      3363 (estimated with error: 89) NIST Spectra mainlib_247152, replib_335117
      3150 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 0.60 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 52539; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.H., Identification of antiarrhythmic drugs and their metabolites in urine, Arch. Toxicol., 64(3), 1990, 218-230.) NIST Spectra nist ri
      3161 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 52539; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3159 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 12 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 290 C; Start time: 1 min; CAS no: 52539; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Neill, G.P.; Davies, N.W.; McLean, S., Automated screening procedure using gas chromatography-mass spectrometry for identification of drugs after their extraction from biological samples, J. Chromatogr., 565, 1991, 207-224.) NIST Spectra nist ri
      3126.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 52539; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      3157.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 52539; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 586.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.3±30.1 °C
Index of Refraction: 1.526
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.81
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 16.01
ACD/KOC (pH 7.4): 90.75
Polar Surface Area: 64 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 429.4±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) = 4.80
 Log Kow (Exper. database match) = 3.79
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 532.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 227.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.18E-009 (Modified Grain method)
 MP (exp database): < 25 deg C
 BP (exp database): 243-246 @ 0.01 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.471
 log Kow used: 3.79 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.01495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.79E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.592E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.79 (exp database)
 Log Kaw used: -12.444 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.234
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0312
 Biowin2 (Non-Linear Model) : 0.9989
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.3379 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.9251 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3385
 Biowin6 (MITI Non-Linear Model): 0.0405
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1742
 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): 5.57E-007 Pa (4.18E-009 mm Hg)
 Log Koa (Koawin est ): 16.234
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.38 
 Octanol/air (Koa) model: 4.21E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.995 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 185.8488 E-12 cm3/molecule-sec
 Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.691 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.634E+006
 Log Koc: 6.666 

 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 = 2.218 (BCF = 165.3)
 log Kow used: 3.79 (expkow database)

 Volatilization from Water:
 Henry LC: 8.79E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.42E+011 hours (5.917E+009 days)
 Half-Life from Model Lake : 1.549E+012 hours (6.455E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 21.47 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 21.22 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 4.74e-008 1.38 1000 
 Water 4.29 4.32e+003 1000 
 Soil 94.7 8.64e+003 1000 
 Sediment 1.05 3.89e+004 0 
 Persistence Time: 7.93e+003 hr

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