ChemSpider 2D Image | HYDROXYETHYL METHYLTOLYLAMINE | C10H15NO

HYDROXYETHYL METHYLTOLYLAMINE

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID68581

More details:

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

2-[Methyl(4-methylphenyl)amino]ethanol [ACD/IUPAC Name]
2-[Methyl(4-methylphenyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[Méthyl(4-méthylphényl)amino]éthanol [French] [ACD/IUPAC Name]
220-638-5 [EINECS]
2842-44-6 [RN]
Ethanol, 2-(methyl(4-methylphenyl)amino)-
Ethanol, 2-[methyl(4-methylphenyl)amino]- [ACD/Index Name]
HYDROXYETHYL METHYLTOLYLAMINE
N-Methyl-N-(2-hydroxyethyl)-p-toluidine
N-Methyl-N-hydroxyethyl-P-toluidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

982J448EHD [DBID]
UNII:982J448EHD [DBID]
UNII-982J448EHD [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 298.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 148.8±21.3 °C
    Index of Refraction: 1.568
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 7.83
    ACD/KOC (pH 5.5): 113.78
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.10
    ACD/KOC (pH 7.4): 306.79
    Polar Surface Area: 23 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 157.7±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000319  (Modified Grain method)
    Subcooled liquid VP: 0.000599 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):  2097
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.307E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -6.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.5335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4704
   Biowin6 (MITI Non-Linear Model):   0.3980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8871
 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):  0.0799 Pa (0.000599 mm Hg)
  Log Koa (Koawin est  ): 8.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  7.19E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.00572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9010 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.46
      Log Koc:  1.129 

 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 = -0.007 (BCF = 0.9841)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+005  hours   (6832 days)
    Half-Life from Model Lake : 1.789E+006  hours   (7.454E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0307          1.31         1000       
   Water     30.9            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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