ChemSpider 2D Image | KL1320000 | C11H17NO

KL1320000

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID6800

More details:

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

2-(N-Ethyl-m-toluidino)ethanol
2-(N-Ethyl-N-m-toluidino)ethanol
2-[Ethyl(3-methylphenyl)amino]ethanol [ACD/IUPAC Name]
2-[Ethyl(3-methylphenyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[Éthyl(3-méthylphényl)amino]éthanol [French] [ACD/IUPAC Name]
202-105-9 [EINECS]
3-Methyl-N-ethyl-N-(β-hydroxyethyl)aniline
91-88-3 [RN]
Ethanol, 2- (N-ethyl-m-toluidino)-
Ethanol, 2-[ethyl(3-methylphenyl)amino]- [ACD/Index Name]
More...

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

1ALR5X8R8W [DBID]
MFCD00002849 [DBID]
128325_ALDRICH [DBID]
BRN 2091653 [DBID]
CCRIS 4693 [DBID]
Emery 5714 [DBID]
NSC 89746 [DBID]
NSC89746 [DBID]
UNII:1ALR5X8R8W [DBID]
ZINC00388181 [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: 305.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 145.9±21.8 °C
Index of Refraction: 1.558
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 7.14
ACD/KOC (pH 5.5): 86.43
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.66
ACD/KOC (pH 7.4): 468.30
Polar Surface Area: 23 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 174.2±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-005  (Modified Grain method)
    BP  (exp database):  118 @ 1.5 mm Hg deg C
    Subcooled liquid VP: 0.000222 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):  684.7
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.245E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -6.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.4838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.4039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8611
 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):  0.0296 Pa (0.000222 mm Hg)
  Log Koa (Koawin est  ): 8.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00365 
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.8344 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26
      Log Koc:  1.415 

 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 = 0.371 (BCF = 2.351)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+005  hours   (5363 days)
    Half-Life from Model Lake : 1.404E+006  hours   (5.851E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0288          1.15         1000       
   Water     22.5            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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