ChemSpider 2D Image | 2,6-Bis{[bis(2-hydroxyethyl)amino]methyl}-4-methylphenol | C17H30N2O5

2,6-Bis{[bis(2-hydroxyethyl)amino]methyl}-4-methylphenol

  • Molecular FormulaC17H30N2O5
  • Average mass342.431 Da
  • Monoisotopic mass342.215485 Da
  • ChemSpider ID193428

More details:

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

2,6-Bis{[bis(2-hydroxyethyl)amino]methyl}-4-methylphenol [ACD/IUPAC Name]
2,6-Bis{[bis(2-hydroxyethyl)amino]methyl}-4-methylphenol [German] [ACD/IUPAC Name]
2,6-Bis{[bis(2-hydroxyéthyl)amino]méthyl}-4-méthylphénol [French] [ACD/IUPAC Name]
Phenol, 2,6-bis[[bis(2-hydroxyethyl)amino]methyl]-4-methyl- [ACD/Index Name]

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

NSC9639 [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: 570.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 315.3±27.4 °C
Index of Refraction: 1.599
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -3.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.70
Polar Surface Area: 108 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 273.3±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-015  (Modified Grain method)
    Subcooled liquid VP: 6.05E-013 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):  1e+006
       log Kow used: -1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -19.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9794
   Biowin2 (Non-Linear Model)     :   0.4151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5743
   Biowin6 (MITI Non-Linear Model):   0.3100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0712
 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):  8.07E-011 Pa (6.05E-013 mm Hg)
  Log Koa (Koawin est  ): 17.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E+004 
       Octanol/air (Koa) model:  7.01E+004 
   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 = 230.6651 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  955.6
      Log Koc:  2.980 

 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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+018  hours   (4.383E+016 days)
    Half-Life from Model Lake : 1.148E+019  hours   (4.781E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.28e-008       1.11         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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