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Search term: 1025707-97-4 (Found by approved synonym)
ChemSpider 2D Image | 2-(3,4-Difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | C13H17BF2O2

2-(3,4-Difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

  • Molecular FormulaC13H17BF2O2
  • Average mass254.081 Da
  • Monoisotopic mass254.128967 Da
  • ChemSpider ID17479161

More details:

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

1,3,2-Dioxaborolane, 2-(3,4-difluoro-2-methylphenyl)-4,4,5,5-tetramethyl- [ACD/Index Name]
1025707-97-4 [RN]
2-(3,4-Difluor-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan [German] [ACD/IUPAC Name]
2-(3,4-Difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ACD/IUPAC Name]
2-(3,4-Difluoro-2-méthylphényl)-4,4,5,5-tétraméthyl-1,3,2-dioxaborolane [French] [ACD/IUPAC Name]
[1025707-97-4] [RN]
2-(3,4-difluoro-2-methyl-phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(3,4-Difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane, 2,3-Difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)toluene
2-(3,4-Difluoro-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2,3-Difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)toluene
2,3-Difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)toluene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 305.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 138.4±27.9 °C
    Index of Refraction: 1.470
    Molar Refractivity: 64.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 18 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 29.0±5.0 dyne/cm
    Molar Volume: 230.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00582  (Modified Grain method)
    Subcooled liquid VP: 0.013 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):  45.62
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  787.96 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]:  4.265E-005 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)         :  -1.3066
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7133
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1922 E-12 cm3/molecule-sec
      Half-Life =     2.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.117E+004
      Log Koc:  4.960 

 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 = 1.727 (BCF = 53.37)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      23.51  hours
    Half-Life from Model Lake :      390.1  hours   (16.25 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.97  percent
    Total to Air:                2.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.673           61.2         1000       
   Water     7.96            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.331           3.89e+004    0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


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