ChemSpider 2D Image | O,O'-Bis(4-(Imidazolin-2-Yl)-(2-Methoxy)Phenyl)-1,3-Propanediol | C23H28N4O4

O,O'-Bis(4-(Imidazolin-2-Yl)-(2-Methoxy)Phenyl)-1,3-Propanediol

  • Molecular FormulaC23H28N4O4
  • Average mass424.493 Da
  • Monoisotopic mass424.211060 Da
  • ChemSpider ID54389

More details:

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

109444-03-3 [RN]
1H-Imidazole, 2,2'-[1,3-propanediylbis[oxy(3-methoxy-4,1-phenylene)]]bis[4,5-dihydro- [ACD/Index Name]
2,2'-{1,3-Propandiylbis[oxy(3-methoxy-4,1-phenylen)]}bis(4,5-dihydro-1H-imidazol) [German] [ACD/IUPAC Name]
2,2'-{1,3-Propanediylbis[oxy(3-methoxy-4,1-phenylene)]}bis(4,5-dihydro-1H-imidazole) [ACD/IUPAC Name]
2,2'-{1,3-Propanediylbis[oxy(3-méthoxy-4,1-phénylène)]}bis(4,5-dihydro-1H-imidazole) [French] [ACD/IUPAC Name]
O,O'-Bis(4-(Imidazolin-2-Yl)-(2-Methoxy)Phenyl)-1,3-Propanediol
1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane
1,3-Bis[4-(imidazolin-2-yl)-2-methoxyphenoxy]propane
1,3-Di-(4-imidazolino-2-methoxyphenoxy)propane
1,3-Dimpp
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9JBO5F5LLM [DBID]
AIDS006877 [DBID]
AIDS-006877 [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: 589.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.2±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 331.6±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.27E-011 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):  0.4235
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -16.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0731
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0286  (months      )
   Biowin4 (Primary Survey Model) :   3.5438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5074
   Biowin6 (MITI Non-Linear Model):   0.1909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4143
 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):  1.69E-009 Pa (1.27E-011 mm Hg)
  Log Koa (Koawin est  ): 21.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+003 
       Octanol/air (Koa) model:  2.94E+008 
   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 = 240.7438 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 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    :  9.22E+006
      Log Koc:  6.965 

 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 = 2.642 (BCF = 438.6)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.705E+015  hours   (1.127E+014 days)
    Half-Life from Model Lake : 2.951E+016  hours   (1.229E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       2.71e-007       1.07         1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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