ChemSpider 2D Image | Acrivastine | C22H24N2O2

Acrivastine

  • Molecular FormulaC22H24N2O2
  • Average mass348.438 Da
  • Monoisotopic mass348.183777 Da
  • ChemSpider ID4447574
  • Double-bond stereo - Double-bond stereo


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(2E)-3-{6-[(1E)-1-(4-Methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{6-[(1E)-1-(4-Methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl}acrylsäure [German] [ACD/IUPAC Name]
(2E)-3-{6-[(1E)-1-(4-Methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}acrylic acid
(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-(pyrrolidin-1-yl)prop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid
(2E)-3-{6-[(1E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-en-1-yl]pyridin-2-yl}prop-2-enoic acid
(2E)-3-{6-[(1E)-1-(4-Methylphenyl)-3-pyrrolidin-1-ylprop-1-en-1-yl]pyridin-2-yl}prop-2-ensäure [German]
(E)-6-((E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl)-2-pyridineacrylic acid
(E)-6-[(E)-3-(1-Pyrrolidinyl)-1-p-tolylpropenyl]-2-pyridineacrylic Acid
2-Propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-2-pyridinyl]-, (2E)- [ACD/Index Name]
2-propenoic acid, 3-[6-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-2-pyridinyl]-, (2E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5548 [DBID]
D02760 [DBID]
LS-178016 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 555.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 289.5±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 105.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.62
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.87
    Polar Surface Area: 53 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 297.8±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) =  2.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  576.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  318.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
        Subcooled liquid VP: 3.06E-010 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):  262.2
           log Kow used: 2.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  371.75 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.59E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.693E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.08  (KowWin est)
      Log Kaw used:  -13.975  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.055
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3492
       Biowin2 (Non-Linear Model)     :   0.0102
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2499  (months      )
       Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0158
       Biowin6 (MITI Non-Linear Model):   0.0061
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1253
     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):  4.08E-008 Pa (3.06E-010 mm Hg)
      Log Koa (Koawin est  ): 16.055
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  73.5 
           Octanol/air (Koa) model:  2.79E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 202.5791 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 205.2391 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    0.634 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    0.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   164.849991 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =   165.899994 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     0.167 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     0.166 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.61E+005
          Log Koc:  5.207 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 2.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.22E+012  hours   (1.758E+011 days)
        Half-Life from Model Lake : 4.603E+013  hours   (1.918E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.33  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.23  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       1.32e-005       0.147        1000       
       Water     21.5            1.44e+003    1000       
       Soil      78.4            2.88e+003    1000       
       Sediment  0.0938          1.3e+004     0          
         Persistence Time: 1.97e+003 hr
    
    
    
    
                        

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