Found 1 result

Search term: 164014-95-3 (Found by approved synonym)
ChemSpider 2D Image | 1,4-Benzodioxan-6-boronic acid | C8H9BO4

1,4-Benzodioxan-6-boronic acid

  • Molecular FormulaC8H9BO4
  • Average mass179.966 Da
  • Monoisotopic mass180.059387 Da
  • ChemSpider ID2056500

More details:

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

1,4-Benzodioxan-6-boronic acid
1,4-Benzodioxane-6-boronic acid
164014-95-3 [RN]
2,3-Dihydro-1,4-benzodioxin-6-ylboronic acid [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxin-6-ylborsäure [German] [ACD/IUPAC Name]
6-(1,4-Benzodioxanyl)boronic acid
Acide 2,3-dihydro-1,4-benzodioxin-6-ylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
(1,4-benzodioxan-6-yl)boronic acid
(2,3-dihydro-1,4-benzodioxin-6-yl)boronic acid
More...

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

MFCD01009696 [DBID]
635995_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar L20296
      36/37/38 Alfa Aesar L20296
      H315-H319-H335 Alfa Aesar L20296
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L20296
      Warning Alfa Aesar L20296
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L20296

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

Density: 1.4±0.1 g/cm3
Boiling Point: 361.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 172.2±30.7 °C
Index of Refraction: 1.575
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.04
ACD/KOC (pH 5.5): 94.58
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 7.4): 87.98
Polar Surface Area: 59 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 133.1±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-008  (Modified Grain method)
    Subcooled liquid VP: 5.34E-007 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):  1791
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.512e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.527E-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)         :   0.9257
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6313
   Biowin6 (MITI Non-Linear Model):   0.6919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6658
 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):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8968 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  469.5
      Log Koc:  2.672 

 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 = 0.642 (BCF = 4.382)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.421E+008  hours   (5.922E+006 days)
    Half-Life from Model Lake :  1.55E+009  hours   (6.46E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000161        7.8          1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement