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ChemSpider 2D Image | Ethyl 5-[2-hydroxy-3-(2-methyl-1H-benzimidazol-1-yl)propoxy]-1,2-dimethyl-1H-indole-3-carboxylate | C24H27N3O4

Ethyl 5-[2-hydroxy-3-(2-methyl-1H-benzimidazol-1-yl)propoxy]-1,2-dimethyl-1H-indole-3-carboxylate

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2230810

More details:






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

1H-Indole-3-carboxylic acid, 5-[2-hydroxy-3-(2-methyl-1H-benzimidazol-1-yl)propoxy]-1,2-dimethyl-, ethyl ester [ACD/Index Name]
5-[2-Hydroxy-3-(2-méthyl-1H-benzimidazol-1-yl)propoxy]-1,2-diméthyl-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[2-hydroxy-3-(2-methyl-1H-benzimidazol-1-yl)propoxy]-1,2-dimethyl-1H-indole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[2-hydroxy-3-(2-methyl-1H-benzimidazol-1-yl)propoxy]-1,2-dimethyl-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
5-[2-Hydroxy-3-(2-methyl-benzoimidazol-1-yl)-propoxy]-1,2-dimethyl-1H-indole-3-carboxylic acid ethyl ester
708249-52-9 [RN]
AC1MGALW
AGN-PC-0JZ29Z
CHEMBL1527530
ethyl 5-(2-hydroxy-3-(2-methyl-1H-benzo[d]imidazol-1-yl)propoxy)-1,2-dimethyl-1H-indole-3-carboxylate
More...

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

AP-083/42503307 [DBID]
BAS 07856251 [DBID]
MLS000050172 [DBID]
MLS000115657 [DBID]
SMR000077293 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 355.8±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 117.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 74.50
ACD/KOC (pH 5.5): 413.42
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 582.20
ACD/KOC (pH 7.4): 3230.97
Polar Surface Area: 79 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 335.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-016  (Modified Grain method)
    Subcooled liquid VP: 4.81E-014 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):  0.02522
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -14.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1210
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3971
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3399
 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):  6.41E-012 Pa (4.81E-014 mm Hg)
  Log Koa (Koawin est  ): 18.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E+005 
       Octanol/air (Koa) model:  2.38E+006 
   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 = 220.6389 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.289E+004
      Log Koc:  4.110 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.113 (BCF = 129.7)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+013  hours   (6.284E+011 days)
    Half-Life from Model Lake : 1.645E+014  hours   (6.855E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.013           1.16         1000       
   Water     11.5            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  8.61            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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