4-Methylphenylboronic acid C7H9BO2 structure

C7H9BO2 structure
Molecular Formula C7H9BO2
Average mass 135.956 Da
Density 1.1±0.1 g/cm3
Boiling Point 275.2±33.0 °C at 760 mmHg
Flash Point 120.2±25.4 °C
Molar Refractivity 37.9±0.4 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 40.1±5.0 dyne/cm
Molar Volume 123.2±5.0 cm3
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      256-263 °C SynQuest
      246-254 °C Alfa Aesar
      246-254 °C Manchester Organics N16946
      250 °C Jean-Claude Bradley Open Melting Point Dataset 5399
      248-250 °C Matrix Scientific
      246-254 °C Alfa Aesar A13347
      248-250 °C Matrix Scientific 006051
      256-263 °C SynQuest 61118, P612-A-61
      256-263 °C Oakwood
      [010854]
  • Miscellaneous
    • Appearance:

      white powder Novochemy
      [NC-00781]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-00781]
      26-37 Alfa Aesar A13347
      26-37-60 Alfa Aesar H54943
      36/37/38 Alfa Aesar A13347, H54943
      36/37/38 Novochemy
      [NC-00781]
      GHS07; GHS09 Novochemy
      [NC-00781]
      H302, H315, H319, H335. ChemBridge 4200596
      H304; H332; H403 Novochemy
      [NC-00781]
      H315-H319-H335 Alfa Aesar A13347
      IRRITANT, STORE IN FREEZER Matrix Scientific 006051
      Irritant/Store under Argon/Keep Cold SynQuest 61118, P612-A-61
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-00781]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13347
      R36/38 SynQuest 61118, P612-A-61
      R52/53 Novochemy
      [NC-00781]
      S22,S24/25,S26,S36/37/39,S45 SynQuest 61118, P612-A-61
      Warning Alfa Aesar A13347
      Warning Novochemy
      [NC-00781]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13347, H54943
      Xi Abblis Chemicals AB1001884

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

Density: 1.1±0.1 g/cm3
Boiling Point: 275.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 120.2±25.4 °C
Index of Refraction: 1.528
Molar Refractivity: 37.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.16
ACD/KOC (pH 5.5): 266.20
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.57
ACD/KOC (pH 7.4): 257.08
Polar Surface Area: 40 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 123.2±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) = 2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 323.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): 97.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.27E-007 (Modified Grain method)
 MP (exp database): 166.5 deg C
 Subcooled liquid VP: 1.51E-005 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): 1063
 log Kow used: 2.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.9259e+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]: 8.869E-011 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) : 0.7375
 Biowin2 (Non-Linear Model) : 0.8396
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8239 (weeks )
 Biowin4 (Primary Survey Model) : 3.5831 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3820
 Biowin6 (MITI Non-Linear Model): 0.3517
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0826
 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): 0.00201 Pa (1.51E-005 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00149 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0511 
 Mackay model : 0.107 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5063 E-12 cm3/molecule-sec
 Half-Life = 1.943 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.310 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1324
 Log Koc: 3.122 

 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 = 1.025 (BCF = 10.59)
 log Kow used: 2.24 (estimated)

 Volatilization from Water:
 Henry LC: 8.87E-011 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 7.697E+006 hours (3.207E+005 days)
 Half-Life from Model Lake : 8.397E+007 hours (3.499E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.54 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.44 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 0.00219 46.6 1000 
 Water 20.5 360 1000 
 Soil 79.4 720 1000 
 Sediment 0.0969 3.24e+003 0 
 Persistence Time: 733 hr




 

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