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ChemSpider 2D Image | 3-Nitrophenylboronic acid | C6H6BNO4

3-Nitrophenylboronic acid

  • Molecular FormulaC6H6BNO4
  • Average mass166.927 Da
  • Monoisotopic mass167.038986 Da
  • ChemSpider ID1614

More details:






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

(3-Nitrophenyl)boronic acid [ACD/IUPAC Name]
(3-Nitrophenyl)borsäure [German] [ACD/IUPAC Name]
3-Nitrobenzeneboronic acid
3-Nitrophenylboronic acid
Acide (3-nitrophényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3-nitrophenyl)- [ACD/Index Name]
(3-nitrophenyl)boramethane-1,1-diol
(3-nitrophenyl)boranediol
[13331-27-6]
1116-98-9 [RN]
More...

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

325104_ALDRICH [DBID]
AI3-60393 [DBID]
BRN 2938638 [DBID]
MFCD00007193 [DBID]
NSC 59739 [DBID]
NSC401539 [DBID]
NSC59739 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-40909]
      White Powder Novochemy [NC-04200]
    • Safety:

      20/21/22 Novochemy [NC-40909]
      20/21/36/37/39 Novochemy [NC-04200] , [NC-40909]
      26-37 Alfa Aesar A13336
      36/37/38 Alfa Aesar A13336
      36/37/38 Novochemy [NC-04200]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13336
      GHS07; GHS09 Novochemy [NC-04200] , [NC-40909]
      H315-H319-H335 Alfa Aesar A13336
      H332; H403 Novochemy [NC-04200] , [NC-40909]
      Harmful SynQuest 69598, 8660-1-U8
      IRRITANT Matrix Scientific 006789
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13336
      P332+P313; P305+P351+P338 Novochemy [NC-04200] , [NC-40909]
      R52/53 Novochemy [NC-04200] , [NC-40909]
      Warning Alfa Aesar A13336
      Warning Novochemy [NC-04200] , [NC-40909]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13336
      Xi Abblis Chemicals AB1001886

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

Density: 1.4±0.1 g/cm3
Boiling Point: 363.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 173.5±28.4 °C
Index of Refraction: 1.574
Molar Refractivity: 39.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.43
ACD/KOC (pH 5.5): 115.68
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.42
ACD/KOC (pH 7.4): 30.26
Polar Surface Area: 86 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 119.2±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-008  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  1328
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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]:  7.542E-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)         :   0.3630
   Biowin2 (Non-Linear Model)     :   0.1335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0608
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  9E-005 Pa (6.75E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5237 E-12 cm3/molecule-sec
      Half-Life =    20.424 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  942.4
      Log Koc:  2.974 

 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 = 0.463 (BCF = 2.906)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.003E+008  hours   (4.179E+006 days)
    Half-Life from Model Lake : 1.094E+009  hours   (4.559E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000208        490          1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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