ChemSpider 2D Image | 4-Nonylphenylboronic acid | C15H25BO2

4-Nonylphenylboronic acid

  • Molecular FormulaC15H25BO2
  • Average mass248.169 Da
  • Monoisotopic mass248.194763 Da
  • ChemSpider ID3781380

More details:






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

(4-Nonylphenyl)boronic acid [ACD/IUPAC Name]
(4-Nonylphenyl)borsäure [German] [ACD/IUPAC Name]
256383-45-6 [RN]
4-Nonylphenylboronic acid [Wiki]
Acide (4-nonylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(4-nonylphenyl)- [ACD/Index Name]
[256383-45-6]
1-Borono-4-(non-1-yl)benzene
4-(n-nonyl) Benzeneboronic Acid
4-(n-Nonyl)benzeneboronic acid
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11092]
    • Safety:

      20/21/22 Novochemy [NC-11092]
      20/21/36/37/39 Novochemy [NC-11092]
      26-37 Alfa Aesar L17753
      36/37/38 Alfa Aesar L17753
      GHS07; GHS09 Novochemy [NC-11092]
      H315-H319-H335 Alfa Aesar L17753
      H332; H403 Novochemy [NC-11092]
      IRRITANT Alfa Aesar L17753
      IRRITANT Matrix Scientific 092052
      Irritant/Keep Cold/Store under Argon SynQuest 6760-1-Y3
      Irritant/Store/Cold/Store under Argon SynQuest 65439, 6760-1-Y3
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L17753
      P332+P313; P305+P351+P338 Novochemy [NC-11092]
      R52/53 Novochemy [NC-11092]
      Warning Alfa Aesar L17753
      Warning Novochemy [NC-11092]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 385.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 186.8±25.9 °C
Index of Refraction: 1.501
Molar Refractivity: 75.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19251.60
ACD/KOC (pH 5.5): 40582.01
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18383.82
ACD/KOC (pH 7.4): 38752.76
Polar Surface Area: 40 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 254.3±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 2.23E-008 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):  0.1305
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.925 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]:  2.602E-009 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)         :   0.7925
   Biowin2 (Non-Linear Model)     :   0.8705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2973
   Biowin6 (MITI Non-Linear Model):   0.2215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1172
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0683 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.857E+005
      Log Koc:  5.269 

 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 = 2.550 (BCF = 355)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.544E+005  hours   (1.477E+004 days)
    Half-Life from Model Lake : 3.867E+006  hours   (1.611E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.269           16           1000       
   Water     5.8             360          1000       
   Soil      41.5            720          1000       
   Sediment  52.4            3.24e+003    0          
     Persistence Time: 1.2e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form