ChemSpider 2D Image | idaverine | C24H39N3O3

idaverine

  • Molecular FormulaC24H39N3O3
  • Average mass417.585 Da
  • Monoisotopic mass417.299133 Da
  • ChemSpider ID8517380

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-1-(4-(Ethyl(p-methoxy-a-methylphenethyl)amino)butyryl)-N,N-dimethylisonipecotamide
(+)-1-(4-(Ethyl(p-methoxy-α-methylphenethyl)amino)butyryl)-N,N-dimethylisonipecotamide
1-(4-{Ethyl[(2S)-1-(4-methoxyphenyl)-2-propanyl]amino}butanoyl)-N,N-dimethyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(4-{Ethyl[(2S)-1-(4-methoxyphenyl)-2-propanyl]amino}butanoyl)-N,N-dimethyl-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(4-{Éthyl[(2S)-1-(4-méthoxyphényl)-2-propanyl]amino}butanoyl)-N,N-diméthyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(4-{Ethyl[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino}butanoyl)-N,N-dimethylpiperidine-4-carboxamide
100927-13-7 [RN]
4-Piperidinecarboxamide, 1-[4-[ethyl[(1S)-2-(4-methoxyphenyl)-1-methylethyl]amino]-1-oxobutyl]-N,N-dimethyl- [ACD/Index Name]
idaverina [Spanish] [INN]
idaverine [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5956 [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: 586.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.6±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.44
Polar Surface Area: 53 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 391.7±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-011  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  13.27
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -13.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9504
   Biowin2 (Non-Linear Model)     :   0.9554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7801  (months      )
   Biowin4 (Primary Survey Model) :   3.3767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0510
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6004
 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):  7.44E-007 Pa (5.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03 
       Octanol/air (Koa) model:  4.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.1132 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.314E+005
      Log Koc:  5.118 

 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 = 1.332 (BCF = 21.48)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+012  hours   (7.913E+010 days)
    Half-Life from Model Lake : 2.072E+013  hours   (8.632E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       8.25e-007       1.33         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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