ChemSpider 2D Image | TROLAMINE SALICYLATE MONOESTER | C13H19NO5

TROLAMINE SALICYLATE MONOESTER

  • Molecular FormulaC13H19NO5
  • Average mass269.294 Da
  • Monoisotopic mass269.126312 Da
  • ChemSpider ID2297501

More details:






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

10377-95-4 [RN]
2-(Bis(2-hydroxyethyl)amino)ethyl salicylate
2-[Bis(2-hydroxyethyl)amino]ethyl salicylate [ACD/IUPAC Name]
2-[Bis(2-hydroxyethyl)amino]ethylsalicylat [German] [ACD/IUPAC Name]
233-830-9 [EINECS]
Benzoic acid, 2-hydroxy-, 2-(bis(2-hydroxyethyl)amino)ethyl ester
Benzoic acid, 2-hydroxy-, 2-[bis(2-hydroxyethyl)amino]ethyl ester [ACD/Index Name]
Salicylate de 2-[bis(2-hydroxyéthyl)amino]éthyle [French] [ACD/IUPAC Name]
TROLAMINE SALICYLATE MONOESTER
2-(bis(2-hydroxyethyl)amino)ethyl 2-hydroxybenzoate
More...

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

058G76X4OV [DBID]
UNII:058G76X4OV [DBID]
UNII-058G76X4OV [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 458.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 231.1±25.9 °C
Index of Refraction: 1.578
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.68
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 69.36
Polar Surface Area: 90 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 210.6±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  1.603e+005
       log Kow used: 0.76 (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
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-015  atm-m3/mole
   Group Method:   2.08E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.621E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -12.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0215
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8658  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8857
   Biowin6 (MITI Non-Linear Model):   0.8713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0536
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  4.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1255 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+011  hours   (5.678E+009 days)
    Half-Life from Model Lake : 1.487E+012  hours   (6.195E+010 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       1.45e-005       2.15         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr




                    

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