ChemSpider 2D Image | Tropicamide | C17H20N2O2

Tropicamide

  • Molecular FormulaC17H20N2O2
  • Average mass284.353 Da
  • Monoisotopic mass284.152466 Da
  • ChemSpider ID5391

More details:



Featured data source



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

1059
1508-75-4 [RN]
216-140-2 [EINECS]
Benzeneacetamide, N-ethyl-α-(hydroxymethyl)-N-(4-pyridinylmethyl)-
Benzeneacetamide, N-ethyl-α-(hydroxymethyl)-N-(4-pyridinylmethyl)- [ACD/Index Name]
Mydriacyl [Trade name]
N0A3Z5XTC6
N-Ethyl-3-hydroxy-2-phenyl-N-(4-pyridinylmethyl)propanamid [German] [ACD/IUPAC Name]
N-Ethyl-3-hydroxy-2-phenyl-N-(4-pyridinylmethyl)propanamide [ACD/IUPAC Name]
N-Éthyl-3-hydroxy-2-phényl-N-(4-pyridinylméthyl)propanamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0285563 [DBID]
D00397 [DBID]
DivK1c_000448 [DBID]
EU-0101223 [DBID]
KBio1_000448 [DBID]
KBio2_001064 [DBID]
KBio2_003632 [DBID]
KBio2_006200 [DBID]
KBio3_001509 [DBID]
KBioGR_000873 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE POWDER NIH Clinical Collection [SMR000058523]
    • Safety:

      20/21/22 36/37/38 42/43 LKT Labs [T7158]
      302 312 332 319 315 335 334 317 LKT Labs [T7158]
      P261; P262 Biosynth Q-201903
      S01FA06 Wikidata Q29310
      Xn, Xi LKT Labs [T7158]
    • Target Organs:

      AChR antagonist TargetMol T1281
    • Drug Status:

      approved BIONET-Key Organics KS-5174
    • Compound Source:

      synthetic Microsource [01500599]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 909
      Acetylcholine (Muscarinic) Receptors Tocris Bioscience 909
      Acetylcholine Muscarinic Receptors Tocris Bioscience 909
      GPCR/G protein MedChem Express HY-B0321
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0321
      M4 Receptors Tocris Bioscience 909
      M4 selective muscarinic receptor antagonist. Tocris Bioscience 0909, 909
      mAChR MedChem Express HY-B0321
      Muscarinic AChR TargetMol T1281
      Mydriatic; Zerenex Molecular [ZBioX-0670]
      Neuroscience TargetMol T1281
      Selective M4 muscarinic antagonist Tocris Bioscience 0909, 909
      Tropicamide is an anticholinergic and a muscarinic receptor subtype M4-preferring antagonist . MedChem Express
      Tropicamide is an anticholinergic and a muscarinic receptor subtype M4-preferring antagonist .; Target: mAChR; Tropicamide is an antimuscarinic drug that produces short acting mydriasis (dilation of the pupil) and cycloplegia when applied as eye drops. MedChem Express HY-B0321
      Tropicamide is an anticholinergic and a muscarinic receptor subtype M4-preferring antagonist .;Target: mAChR;Tropicamide is an antimuscarinic drug that produces short acting mydriasis (dilation of the pupil) and cycloplegia when applied as eye drops. It is used to allow better examination of the lens, vitreous humor, and retina. Due to its relatively short duration of effect (4-8 hours), it is typically used during eye examinations such as the dilated fundus examination, but it may also be used before or after eye surgery. Cycloplegic drops are often also used to treat anterior uveitis, decreasing risk of posterior synechiae and decreasing inflammation in the anterior chamber of the eye [1-3]. MedChem Express HY-B0321
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.8±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.39
ACD/KOC (pH 5.5): 119.87
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 164.62
Polar Surface Area: 53 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 244.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    MP  (exp database):  96.5 deg C
    Subcooled liquid VP: 1.4E-008 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):  2.93e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58800 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -14.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0092
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2282
   Biowin6 (MITI Non-Linear Model):   0.1038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2851
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  3.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0502 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3152
      Log Koc:  3.499 

 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 = -0.437 (BCF = 0.3658)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.335E+013  hours   (1.39E+012 days)
    Half-Life from Model Lake : 3.639E+014  hours   (1.516E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.47e-009       5.96         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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