ChemSpider 2D Image | MFCD06798106 | C13H11BBrFO3

MFCD06798106

  • Molecular FormulaC13H11BBrFO3
  • Average mass324.938 Da
  • Monoisotopic mass323.996857 Da
  • ChemSpider ID17345316

More details:

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

(3-Bromo-2-((2-fluorobenzyl)oxy)phenyl)boronic acid
{3-Brom-2-[(2-fluorbenzyl)oxy]phenyl}borsäure [German] [ACD/IUPAC Name]
{3-Bromo-2-[(2-fluorobenzyl)oxy]phenyl}boronic acid [ACD/IUPAC Name]
3-Bromo-2-(2'-fluorobenzyloxy)phenylboronic acid
870778-86-2 [RN]
Acide {3-bromo-2-[(2-fluorobenzyl)oxy]phényl}boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-bromo-2-[(2-fluorophenyl)methoxy]phenyl]- [ACD/Index Name]
MFCD06798106
(2S)-propane-1,2-diol
(S)-propane-1,2-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

645834_ALDRICH [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 471.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 238.7±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 72.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.54
ACD/KOC (pH 5.5): 1624.89
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 125.94
ACD/KOC (pH 7.4): 949.42
Polar Surface Area: 50 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 207.2±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-009 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):  1.091
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1413.7 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]:  1.795E-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)         :  -0.1956
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8800  (months      )
   Biowin4 (Primary Survey Model) :   3.3160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1266
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3388
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1164 E-12 cm3/molecule-sec
      Half-Life =     0.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.529E+004
      Log Koc:  4.815 

 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 = 2.821 (BCF = 661.5)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  5.88E+007  hours   (2.45E+006 days)
    Half-Life from Model Lake : 6.415E+008  hours   (2.673E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0305          17           1000       
   Water     7.86            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.13            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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