ChemSpider 2D Image | NORVERAPAMIL | C26H36N2O4

NORVERAPAMIL

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID94724

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

2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile
2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-isopropylpentanenitrile [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-5-{[2-(3,4-diméthoxyphényl)éthyl]amino}-2-isopropylpentanenitrile [French] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-isopropylpentannitril [German] [ACD/IUPAC Name]
67018-85-3 [RN]
benzeneacetonitrile, a-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-a-(1-methylethyl)-
Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-α-(1-methylethyl)-
Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]propyl]-3,4-dimethoxy-α-(1-methylethyl)- [ACD/Index Name]
NORVERAPAMIL [Wiki]
2-(3,4-Dimethoxyphenyl)-5-([2-(3,4-dimethoxyphenyl)ethyl]amino)-2-isopropylpentanenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC672815 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      3413 (estimated with error: 89) NIST Spectra mainlib_379729, replib_247181
    • Retention Index (Normal Alkane):

      3192.2 (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: 67018853; Active phase: HG-5; Carrier gas: He; Salt/Mix CASNO: 67812-42-4 (chloride); 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
      3186.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 67018853; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 67812-42-4 (chloride); Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) 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: 586.1±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: 308.2±30.1 °C
Index of Refraction: 1.525
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.48
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 14.16
Polar Surface Area: 73 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 414.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  1.147
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -12.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3970
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6481  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4979
   Biowin6 (MITI Non-Linear Model):   0.0977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1575
 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):  5.97E-007 Pa (4.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02 
       Octanol/air (Koa) model:  5.83E+004 
   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 = 181.5840 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 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    :  3.808E+006
      Log Koc:  6.581 

 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 = 2.831 (BCF = 677.4)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.072E+011  hours   (1.28E+010 days)
    Half-Life from Model Lake : 3.352E+012  hours   (1.397E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       1.87e-006       1.41         1000       
   Water     3.48            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.7e+003 hr




                    

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