ChemSpider 2D Image | Emedastine | C17H26N4O

Emedastine

  • Molecular FormulaC17H26N4O
  • Average mass302.414 Da
  • Monoisotopic mass302.210663 Da
  • ChemSpider ID3106

More details:

Featured data source
The Merck Index Online

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

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole
1-(2-Ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Éthoxyéthyl)-2-(4-méthyl-1,4-diazépan-1-yl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(2-Ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-1H-benzimidazole
1-[2-(Ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole
1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- [ACD/Index Name]
87233-61-2 [RN]
Emedastine [INN] [Wiki]
emedastinum [INN_la]
More...

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

6257 [DBID]
9J1H7Y9OJV [DBID]
AL 3432A [DBID]
LY 188695 [DBID]
6068161 [DBID]
AL-3432A [DBID]
AL-3432A|Emadine® [DBID]
C07785 [DBID]
UNII:9J1H7Y9OJV [DBID]
UNII-9J1H7Y9OJV [DBID]
  • Miscellaneous

    • Safety:

      S01GX06 Wikidata Q5370305

    • Chemical Class:

      1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1<element>H</element>-benzimidazol-2-yl group. A relatively selective histamin e H<smallsub>1</smallsub> antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivi tis. ChEBI CHEBI:4779
      1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. ChEBI CHEBI:4779

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

Density: 1.2±0.1 g/cm3
Boiling Point: 446.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 223.9±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 2.34
ACD/KOC (pH 7.4): 24.61
Polar Surface Area: 34 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 262.6±7.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.93E-007 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):  480.6
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26640 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.115E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -10.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1543
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0126  (months      )
   Biowin4 (Primary Survey Model) :   2.8257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0752
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6338
 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):  3.91E-005 Pa (2.93E-007 mm Hg)
  Log Koa (Koawin est  ): 13.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0768 
       Octanol/air (Koa) model:  3.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.735 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.8642 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.489 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3247
      Log Koc:  3.511 

 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 = 1.465 (BCF = 29.17)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+009  hours   (4.294E+007 days)
    Half-Life from Model Lake : 1.124E+010  hours   (4.684E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.55e-005       0.783        1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement