ChemSpider 2D Image | MFCD09038419 | C17H21BO3

MFCD09038419

  • Molecular FormulaC17H21BO3
  • Average mass284.158 Da
  • Monoisotopic mass284.158386 Da
  • ChemSpider ID17345618

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

(4'-(Pentan-2-yloxy)-[1,1'-biphenyl]-4-yl)boronic acid
[4'-(2-Pentanyloxy)-4-biphenylyl]boronic acid [ACD/IUPAC Name]
[4'-(2-Pentanyloxy)-4-biphenylyl]borsäure [German] [ACD/IUPAC Name]
1072951-79-1 [RN]
4-(4'-(2-Pentyloxy)phenyl)phenylboronic acid
Acide [4'-(2-pentanyloxy)-4-biphénylyl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[4'-(1-methylbutoxy)[1,1'-biphenyl]-4-yl]- [ACD/Index Name]
MFCD09038419
[1072951-79-1] [RN]
[4'-(pentan-2-yloxy)-[1,1'-biphenyl]-4-yl]boronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

666815_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 228.4±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1492.69
ACD/KOC (pH 5.5): 6507.77
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1409.30
ACD/KOC (pH 7.4): 6144.23
Polar Surface Area: 50 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 255.0±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-012  (Modified Grain method)
    Subcooled liquid VP: 3.79E-010 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):  0.3505
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.66 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]:  6.518E-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)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.7724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1767
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0224
 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):  5.05E-008 Pa (3.79E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.4 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4820 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.233E+005
      Log Koc:  5.349 

 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 = 3.480 (BCF = 3021)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.514E+008  hours   (6.309E+006 days)
    Half-Life from Model Lake : 1.652E+009  hours   (6.883E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.0551          7.04         1000       
   Water     6.48            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  36.2            8.1e+003     0          
     Persistence Time: 2.31e+003 hr

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