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Search term: C(#N)C1=CC=C(C=C1)B(O)O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 4-Cyanophenylboronic acid | C7H6BNO2

4-Cyanophenylboronic acid

  • Molecular FormulaC7H6BNO2
  • Average mass146.939 Da
  • Monoisotopic mass147.049164 Da
  • ChemSpider ID2016078

More details:






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

(4-Cyanophenyl)boronic acid [ACD/IUPAC Name]
(4-Cyanphenyl)borsäure [German] [ACD/IUPAC Name]
4-Cyanophenylboronic acid
Acide (4-cyanophényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(4-cyanophenyl)- [ACD/Index Name]
(4-cyano-phenyl)boronic acid
118452-04-3 [RN]
126747-14-6 [RN]
138642-62-3 [RN]
1679-18-1 [RN]
More...

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

521418_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD01318968 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-08384]
    • Safety:

      20/21/36/37/39 Novochemy [NC-08384]
      22-36/37/38 Alfa Aesar L18007
      26-36/37 Alfa Aesar L18007
      36/37/38 Novochemy [NC-08384]
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L18007
      GHS07; GHS09 Novochemy [NC-08384]
      H302, H315, H319, H335. ChemBridge 3200965
      H302-H315-H319-H335 Alfa Aesar L18007
      H332; H403 Novochemy [NC-08384]
      Harmful/Irritant/Keep Cold/Store under Argon SynQuest 8660-1-Y1
      Irritant SynQuest 57753, 8660-1-Y1
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L18007
      P332+P313; P305+P351+P338 Novochemy [NC-08384]
      R52/53 Novochemy [NC-08384]
      STORE IN FREEZER Matrix Scientific 003245
      Warning ChemBridge 3200965
      Warning Alfa Aesar L18007
      Warning Novochemy [NC-08384]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 169.0±28.4 °C
Index of Refraction: 1.560
Molar Refractivity: 37.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.18
ACD/KOC (pH 5.5): 96.54
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 47.89
Polar Surface Area: 64 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 117.1±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  3711
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4134e+005 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]:  5.783E-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)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.2686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6243 E-12 cm3/molecule-sec
      Half-Life =    17.133 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.7
      Log Koc:  2.685 

 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 = 0.255 (BCF = 1.798)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.227E+008  hours   (5.113E+006 days)
    Half-Life from Model Lake : 1.339E+009  hours   (5.578E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00022         411          1000       
   Water     32.3            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  3711
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4134e+005 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]:  5.783E-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)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.2686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6243 E-12 cm3/molecule-sec
      Half-Life =    17.133 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.7
      Log Koc:  2.685 

 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 = 0.255 (BCF = 1.798)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.227E+008  hours   (5.113E+006 days)
    Half-Life from Model Lake : 1.339E+009  hours   (5.578E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00022         411          1000       
   Water     32.3            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  3711
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4134e+005 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]:  5.783E-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)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.2686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6243 E-12 cm3/molecule-sec
      Half-Life =    17.133 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.7
      Log Koc:  2.685 

 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 = 0.255 (BCF = 1.798)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.227E+008  hours   (5.113E+006 days)
    Half-Life from Model Lake : 1.339E+009  hours   (5.578E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00022         411          1000       
   Water     32.3            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 627 hr




                    

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