ChemSpider 2D Image | Efaroxan | C13H16N2O

Efaroxan

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID65015

More details:






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

1H-Imidazole, 2-(2-ethyl-2,3-dihydro-2-benzofuranyl)-4,5-dihydro- [ACD/Index Name]
2-(2-Ethyl-2,3-dihydro-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-(2-Ethyl-2,3-dihydro-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-(2-Éthyl-2,3-dihydro-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
2-(2-Ethyl-2,3-dihydro-2-benzofuranyl)-2-imidazoline
6216
89197-32-0 [RN]
éfaroxan [French] [INN]
Efaroxan, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K581961KWU [DBID]
KBio2_002561 [DBID]
KBio2_005129 [DBID]
KBio2_007697 [DBID]
KBio3_002808 [DBID]
KBioSS_002570 [DBID]
Spectrum_001997 [DBID]
Spectrum3_001863 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 387.0±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 187.9±24.8 °C
Index of Refraction: 1.627
Molar Refractivity: 62.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.83
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 10.91
Polar Surface Area: 34 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 176.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-007  (Modified Grain method)
    Subcooled liquid VP: 6.76E-006 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):  69.17
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6472
   Biowin2 (Non-Linear Model)     :   0.7388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3980
   Biowin6 (MITI Non-Linear Model):   0.3277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1172
 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):  0.000901 Pa (6.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.00382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3002 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7948
      Log Koc:  3.900 

 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 = 1.749 (BCF = 56.15)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.618E+005  hours   (1.507E+004 days)
    Half-Life from Model Lake : 3.947E+006  hours   (1.645E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0173          2.51         1000       
   Water     13.3            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.455           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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