ChemSpider 2D Image | Monoethanolamine borate | C2H8BNO3

Monoethanolamine borate

  • Molecular FormulaC2H8BNO3
  • Average mass104.901 Da
  • Monoisotopic mass105.059723 Da
  • ChemSpider ID74536

More details:

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

10377-81-8 [RN]
233-829-3 [EINECS]
2-Aminoethyl dihydrogen borate [ACD/IUPAC Name]
2-Aminoethyldihydrogenborat [German] [ACD/IUPAC Name]
Dihydrogénoborate de 2-aminoéthyle [French] [ACD/IUPAC Name]
Ethanol, 2-amino-, dihydrogen borate (ester) [ACD/Index Name]
Monoethanolamine borate
2-Aminoethanol ester with boric acid (H3BO3) (1:1)
2-aminoethanol, monoester with boric acid
2-aminoethoxyboronic acid
More...

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

5I4T660488 [DBID]
UNII:5I4T660488 [DBID]
UNII-5I4T660488 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 246.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.2±6.0 kJ/mol
Flash Point: 102.8±27.9 °C
Index of Refraction: 1.435
Molar Refractivity: 23.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 76 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 88.6±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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000175 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):  1e+006
       log Kow used: -1.76 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.584E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8514
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9918  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5322
   Biowin6 (MITI Non-Linear Model):   0.5179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0654
 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):  0.0233 Pa (0.000175 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00462 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6895 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0074 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.108E+007  hours   (3.795E+006 days)
    Half-Life from Model Lake : 9.936E+008  hours   (4.14E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000156        4.37         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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