ChemSpider 2D Image | 3-(Morpholinomethyl)phenylboronic acid | C11H16BNO3

3-(Morpholinomethyl)phenylboronic acid

  • Molecular FormulaC11H16BNO3
  • Average mass221.061 Da
  • Monoisotopic mass221.122330 Da
  • ChemSpider ID9206583

More details:

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

(3-(morpholinomethyl)phenyl)boronic acid
[3-(4-Morpholinylmethyl)phenyl]boronic acid [ACD/IUPAC Name]
[3-(4-Morpholinylmethyl)phenyl]borsäure [German] [ACD/IUPAC Name]
[3-(morpholin-4-ylmethyl)phenyl]boronic acid
3-(4-morpholinylmethyl)phenylboronic acid
3-(Morpholinomethyl)phenylboronic acid
397843-58-2 [RN]
Acide [3-(4-morpholinylméthyl)phényl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
MFCD08060623 [MDL number]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 394.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 192.5±30.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 60.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): 0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.93
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.05
    ACD/KOC (pH 7.4): 73.18
    Polar Surface Area: 53 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 50.4±5.0 dyne/cm
    Molar Volume: 183.0±5.0 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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-009  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  4.308e+004
       log Kow used: 1.06 (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]:  1.107E-014 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)         :   0.0897
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2311  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0272
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3651
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6303 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1287
      Log Koc:  3.110 

 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 = 0.116 (BCF = 1.306)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.861E+010  hours   (3.276E+009 days)
    Half-Life from Model Lake : 8.576E+011  hours   (3.573E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.44e-006       1.66         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement