ChemSpider 2D Image | 2-Aminoethyl benzoate | C9H11NO2

2-Aminoethyl benzoate

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID148254

More details:

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

2-Aminoethyl benzoate [ACD/IUPAC Name]
2-Aminoethyl-benzoat [German] [ACD/IUPAC Name]
33545-23-2 [RN]
Benzoate de 2-aminoéthyle [French] [ACD/IUPAC Name]
Ethanol, 2-amino-, 1-benzoate
Ethanol, 2-amino-, benzoate (ester) [ACD/Index Name]
ethanolamine benzoate
2-Aminoethanol benzoate (ester)
545375-30-2 [RN]
63134-14-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZTL3Y534H7 [DBID]
UNII:ZTL3Y534H7 [DBID]
UNII-ZTL3Y534H7 [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: 271.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 132.4±20.1 °C
Index of Refraction: 1.539
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 27.06
Polar Surface Area: 52 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 147.5±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00707  (Modified Grain method)
    Subcooled liquid VP: 0.0134 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):  1.244e+005
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-009  atm-m3/mole
   Group Method:   4.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.235E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -6.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1250
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0208  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8865  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7376
   Biowin6 (MITI Non-Linear Model):   0.7987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9782
 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):  1.79 Pa (0.0134 mm Hg)
  Log Koa (Koawin est  ): 7.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-006 
       Octanol/air (Koa) model:  8.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-005 
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.000717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1525 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.1
      Log Koc:  2.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.508E+006  hours   (6.283E+004 days)
    Half-Life from Model Lake : 1.645E+007  hours   (6.855E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       0.0112          7.52         1000       
   Water     35.8            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr

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