ChemSpider 2D Image | Olopatadine | C21H23NO3

Olopatadine

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID4444528

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(Z)-11-[3-(Dimethylamino)propyl-idene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid
(Z)-2-(11-(3-(dimethylamino)propylidene)-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid
{(11Z)-11-[3-(Dimethylamino)propyliden]-6,11-dihydrodibenzo[b,e]oxepin-2-yl}essigsäure [German] [ACD/IUPAC Name]
{(11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenzo[b,e]oxepin-2-yl}acetic acid [ACD/IUPAC Name]
Acide {(11Z)-11-[3-(diméthylamino)propylidène]-6,11-dihydrodibenzo[b,e]oxépin-2-yl}acétique [French] [ACD/IUPAC Name]
D27V6190PM
Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)- [ACD/Index Name]
Olopatadine [Wiki]
[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid
[11-(3-Dimethylamino-propylidene)-6,11-dihydro-dibenzo[b,e]oxepin-2-yl]-acetic acid
More...

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

7257 [DBID]
C07789 [DBID]
KW-4679 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Drug; Anti-Inflammatory Agent, Non-Steroidal; Anti-Allergic Agent; Histamine H1 Antagonist, Non-Sedating; Histamine H1 Antagonist; Histamine Antagonist; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2886

    • Safety:

      R01AC08 Wikidata Q3267092
      S01GX09 Wikidata Q3267092

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.1±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 11.44
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 11.77
Polar Surface Area: 50 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 276.3±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  3.121
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.444 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 :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.222E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -12.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6409
   Biowin2 (Non-Linear Model)     :   0.3689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0518
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8518
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 12.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  0.449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.5861 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.817E+004
      Log Koc:  4.259 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.738E+010  hours   (1.974E+009 days)
    Half-Life from Model Lake : 5.168E+011  hours   (2.154E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000626        0.149        1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 955 hr

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