ChemSpider 2D Image | 1,1'-[1,2-Ethanediylbis(methylimino)]bis[3-(4-methylphenoxy)-2-propanol] | C24H36N2O4

1,1'-[1,2-Ethanediylbis(methylimino)]bis[3-(4-methylphenoxy)-2-propanol]

  • Molecular FormulaC24H36N2O4
  • Average mass416.554 Da
  • Monoisotopic mass416.267517 Da
  • ChemSpider ID166220

More details:

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

1,1'-[1,2-Ethandiylbis(methylimino)]bis[3-(4-methylphenoxy)-2-propanol] [German] [ACD/IUPAC Name]
1,1'-[1,2-Ethanediylbis(methylimino)]bis[3-(4-methylphenoxy)-2-propanol] [ACD/IUPAC Name]
1,1'-[1,2-Éthanediylbis(méthylimino)]bis[3-(4-méthylphénoxy)-2-propanol] [French] [ACD/IUPAC Name]
2-Propanol, 1,1'-[1,2-ethanediylbis(methylimino)]bis[3-(4-methylphenoxy)- [ACD/Index Name]
1,1'-[ethane-1,2-diylbis(methylimino)]bis[3-(4-methylphenoxy)propan-2-ol]
1-[(2-{[2-HYDROXY-3-(4-METHYLPHENOXY)PROPYL](METHYL)AMINO}ETHYL)(METHYL)AMINO]-3-(4-METHYLPHENOXY)PROPAN-2-OL
3,3'-(Ethane-1,2-diylbis(methylazanediyl))bis(1-(p-tolyloxy)propan-2-ol)
56148-90-4 [RN]
6344-41-8 [RN]

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

Rom 195 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 572.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.3±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 12.07
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 81.62
ACD/KOC (pH 7.4): 603.62
Polar Surface Area: 65 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 373.2±3.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-014  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  146
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  966.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-018  atm-m3/mole
   Group Method:   1.28E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.435E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -16.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8293
   Biowin2 (Non-Linear Model)     :   0.6304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8230  (months      )
   Biowin4 (Primary Survey Model) :   2.9468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3606
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5340
 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):  1.6E-009 Pa (1.2E-011 mm Hg)
  Log Koa (Koawin est  ): 18.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+003 
       Octanol/air (Koa) model:  1.07E+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 = 265.1003 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.050 Min
   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    :  1457
      Log Koc:  3.164 

 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 = 0.658 (BCF = 4.547)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.241E+014  hours   (2.184E+013 days)
    Half-Life from Model Lake : 5.718E+015  hours   (2.382E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       1.38e-006       0.968        1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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