ChemSpider 2D Image | Emedastine | C17H26N4O

Emedastine

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

More details:



Featured data source



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

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]
6257
87233-61-2 [RN]
9J1H7Y9OJV
AL 3432A
More...

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

LY 188695 [DBID]
C07785 [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

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

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





Feedback Form