ChemSpider 2D Image | Benzylethanolamine | C9H13NO

Benzylethanolamine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID4195

More details:

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

104-63-2 [RN]
2-(Benzylamino)ethanol [ACD/IUPAC Name]
2-(Benzylamino)ethanol [German] [ACD/IUPAC Name]
2-(Benzylamino)éthanol [French] [ACD/IUPAC Name]
203-221-2 [EINECS]
2-Benzylaminoethanol
2'-METHYL-4'-PIPERIDINE ACETIC ACID
Benzylethanolamine
Ethanol, 2- (benzylamino)-
Ethanol, 2-((phenylmethyl)amino)-
More...

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

48121MS9JM [DBID]
MFCD00002840 [DBID]
AI3-26796 [DBID]
B22003_ALDRICH [DBID]
NSC 11271 [DBID]
NSC11271 [DBID]
NSC177008 [DBID]
NSC60267 [DBID]
UNII:48121MS9JM [DBID]
UNII-48121MS9JM [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: 285.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 131.8±11.0 °C
Index of Refraction: 1.541
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.78
Polar Surface Area: 32 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 145.1±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) =  0.56
    Log Kow (Exper. database match) =  0.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000372  (Modified Grain method)
    BP  (exp database):  153-156 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.000665 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):  1.615e+005
       log Kow used: 0.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.209e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.583E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (exp database)
  Log Kaw used:  -8.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1162
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5409
   Biowin6 (MITI Non-Linear Model):   0.5536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9318
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0887 Pa (0.000665 mm Hg)
  Log Koa (Koawin est  ): 9.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  0.000568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.0434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3762 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.46
      Log Koc:  1.744 

 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: 0.79 (expkow database)

 Volatilization from Water:
    Henry LC:  6.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+007  hours   (4.601E+005 days)
    Half-Life from Model Lake : 1.205E+008  hours   (5.019E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00148         2.81         1000       
   Water     36.1            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

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