ChemSpider 2D Image | Dotarizine | C29H34N2O2

Dotarizine

  • Molecular FormulaC29H34N2O2
  • Average mass442.592 Da
  • Monoisotopic mass442.262024 Da
  • ChemSpider ID49929

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

1-(Diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazin [German] [ACD/IUPAC Name]
1-(Diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine [ACD/IUPAC Name]
1-(Diphénylméthyl)-4-[3-(2-phényl-1,3-dioxolan-2-yl)propyl]pipérazine [French] [ACD/IUPAC Name]
5386
84625-59-2 [RN]
Dotarizina [Spanish] [INN]
Dotarizine [INN] [Wiki]
Dotarizinum [Latin] [INN]
IO7663S6D3
Piperazine, 1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]- [ACD/Index Name]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An <element>N</element>-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker a nd serotonin (5-HT<smallsub>2</smallsub>) receptor antagonist used in the treatment of migraine. ChEBI CHEBI:138033

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

Density: 1.1±0.1 g/cm3
Boiling Point: 557.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 147.9±25.9 °C
Index of Refraction: 1.587
Molar Refractivity: 132.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 10.40
ACD/KOC (pH 5.5): 47.37
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 474.71
ACD/KOC (pH 7.4): 2161.71
Polar Surface Area: 25 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 394.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-011  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.2787
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.678E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -12.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3681
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4749  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3236
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5483
 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):  3.81E-007 Pa (2.86E-009 mm Hg)
  Log Koa (Koawin est  ): 18.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87 
       Octanol/air (Koa) model:  6.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.4137 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+006
      Log Koc:  6.038 

 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 = 3.612 (BCF = 4096)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.118E+011  hours   (1.299E+010 days)
    Half-Life from Model Lake : 3.402E+012  hours   (1.417E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       2.22e-006       1.11         1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.5            8.64e+003    1000       
   Sediment  29.7            3.89e+004    0          
     Persistence Time: 1.15e+004 hr




                    

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