ChemSpider 2D Image | metrafazoline | C17H22N2

metrafazoline

  • Molecular FormulaC17H22N2
  • Average mass254.370 Da
  • Monoisotopic mass254.178299 Da
  • ChemSpider ID2310069

More details:






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

1H-Imidazole, 4,5-dihydro-2-[(1,2,3,4-tetrahydro-7-methyl-1,4-ethanonaphthalen-6-yl)methyl]- [ACD/Index Name]
2-((7-Methyl-1,2,3,4-tetrahydro-1,4-ethanonaphthalen-6-yl)methyl)-4,5-dihydro-1H-imidazole
2-[(5-Methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl)methyl]-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-[(5-Methyltricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl)methyl]-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-[(5-Méthyltricyclo[6.2.2.02,7]dodéca-2,4,6-trién-4-yl)méthyl]-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
3810
38349-38-1 [RN]
89Q735AA4A
metrafazolina [Spanish] [INN]
metrafazoline [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 467.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 236.3±22.9 °C
Index of Refraction: 1.689
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 6.65
ACD/KOC (pH 5.5): 36.50
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 7.05
ACD/KOC (pH 7.4): 38.67
Polar Surface Area: 24 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 200.8±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-008  (Modified Grain method)
    Subcooled liquid VP: 9.72E-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):  1.012
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.632E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6264
   Biowin2 (Non-Linear Model)     :   0.3536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1608
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0057
 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):  0.00013 Pa (9.72E-007 mm Hg)
  Log Koa (Koawin est  ): 9.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.000473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  0.0365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.7051 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.959 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    41.616249 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     39.654 Min
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.283E+005
      Log Koc:  5.108 

 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 = 3.217 (BCF = 1649)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      600.2  hours   (25.01 days)
    Half-Life from Model Lake :       6682  hours   (278.4 days)

 Removal In Wastewater Treatment:
    Total removal:              80.37  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0112          0.347        1000       
   Water     10.9            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  30.2            8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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