ChemSpider 2D Image | Dazmegrel | C16H17N3O2

Dazmegrel

  • Molecular FormulaC16H17N3O2
  • Average mass283.325 Da
  • Monoisotopic mass283.132080 Da
  • ChemSpider ID48362

More details:

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

1H-Indole-1-propanoic acid, 3-(1H-imidazol-1-ylmethyl)-2-methyl- [ACD/Index Name]
3-(1H-Imidazol-1-ylmethyl)-2-methyl-1H-indole-1-propanoic Acid
3-[3-(1H-Imidazol-1-ylmethyl)-2-methyl-1H-indol-1-yl]propanoic acid [ACD/IUPAC Name]
3-[3-(1H-Imidazol-1-ylmethyl)-2-methyl-1H-indol-1-yl]propansäure [German] [ACD/IUPAC Name]
31340R8PVU
76894-77-4 [RN]
Acide 3-[3-(1H-imidazol-1-ylméthyl)-2-méthyl-1H-indol-1-yl]propanoïque [French] [ACD/IUPAC Name]
Dazmegrel [USAN]
102989-24-2 [RN]
3-(3-((1H-imidazol-1-yl)methyl)-2-methyl-1H-indol-1-yl)propanoic acid
More...

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

5506 [DBID]
CBDivE_000516 [DBID]
D03661 [DBID]
EU-0045204 [DBID]
UK 38,485 [DBID]
UK 38485 [DBID]
UK-38485 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.3±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.03
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 224.6±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  68.33
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.751E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -10.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7400
   Biowin2 (Non-Linear Model)     :   0.5512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7560  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1925
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0277
 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):  4.12E-006 Pa (3.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  40.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.6004 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2051
      Log Koc:  3.312 

 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: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.99E+009  hours   (1.662E+008 days)
    Half-Life from Model Lake : 4.353E+010  hours   (1.814E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000177        1.07         1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.419           3.24e+003    0          
     Persistence Time: 779 hr

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