ChemSpider 2D Image | 3,5-DIMETHYL-4-PROPOXYPHENYLBORONIC ACID | C11H17BO3

3,5-DIMETHYL-4-PROPOXYPHENYLBORONIC ACID

  • Molecular FormulaC11H17BO3
  • Average mass208.062 Da
  • Monoisotopic mass208.127075 Da
  • ChemSpider ID12951181

More details:






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

(3,5-Dimethyl-4-propoxyphenyl)boronic acid [ACD/IUPAC Name]
(3,5-Dimethyl-4-propoxyphenyl)borsäure [German] [ACD/IUPAC Name]
3,5-DIMETHYL-4-PROPOXYPHENYLBORONIC ACID
357611-51-9 [RN]
Acide (3,5-diméthyl-4-propoxyphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3,5-dimethyl-4-propoxyphenyl)- [ACD/Index Name]
MFCD05865178 [MDL number]
[357611-51-9] [RN]
3,5-Dimethyl-4-n-propoxybenzeneboronic acid
3,5-Dimethyl-4-propoxybenzeneboronic acid
More...

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

597848_ALDRICH [DBID]
CCRIS 4693 [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: 360.7±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: 172.0±30.7 °C
Index of Refraction: 1.510
Molar Refractivity: 58.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.25
ACD/KOC (pH 5.5): 887.32
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.09
ACD/KOC (pH 7.4): 856.91
Polar Surface Area: 50 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 194.3±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  20.46
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12545 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]:  2.328E-010 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)         :   0.8897
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4870
   Biowin6 (MITI Non-Linear Model):   0.3953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  3.32E-005 Pa (2.49E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0904 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4908 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5409
      Log Koc:  3.733 

 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 = 2.265 (BCF = 184.1)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.627E+006  hours   (1.511E+005 days)
    Half-Life from Model Lake : 3.957E+007  hours   (1.649E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00792         11.4         1000       
   Water     11.2            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.87            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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