Found 173 results

Search term: MF = 'C_{11}H_{8}BrN'
ChemSpider 2D Image | 4-(4-Bromophenyl)pyridine | C11H8BrN

4-(4-Bromophenyl)pyridine

  • Molecular FormulaC11H8BrN
  • Average mass234.092 Da
  • Monoisotopic mass232.984009 Da
  • ChemSpider ID535612

More details:

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

39795-60-3 [RN]
4-(4-Bromophenyl)pyridine [ACD/IUPAC Name]
4-(4-Bromo-phenyl)-pyridine
4-(4-Bromophényl)pyridine [French] [ACD/IUPAC Name]
4-(4-Bromphenyl)pyridin [German] [ACD/IUPAC Name]
Pyridine, 4-(4-bromophenyl)- [ACD/Index Name]
[39795-60-3] [RN]
2-Methoxy-4-(1-piperazinyl)phenol [ACD/IUPAC Name]
2-Methoxy-4-piperazin-1-yl-phenol
4-(4-Bromo-phenyl)pyridine
More...

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

35179-98-7, 39795-60-3 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 318.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 146.6±20.9 °C
Index of Refraction: 1.606
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 87.37
ACD/KOC (pH 5.5): 735.90
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.97
ACD/KOC (pH 7.4): 1229.51
Polar Surface Area: 13 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 164.1±3.0 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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000153  (Modified Grain method)
    Subcooled liquid VP: 0.000712 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):  32.18
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  469.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-007  atm-m3/mole
   Group Method:   1.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -5.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3712
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2147
   Biowin6 (MITI Non-Linear Model):   0.0972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7137
 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):  0.0949 Pa (0.000712 mm Hg)
  Log Koa (Koawin est  ): 8.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-005 
       Octanol/air (Koa) model:  8.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00252 
       Octanol/air (Koa) model:  0.00637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4445 E-12 cm3/molecule-sec
      Half-Life =     7.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2019
      Log Koc:  3.305 

 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 = 1.963 (BCF = 91.84)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4503  hours   (187.6 days)
    Half-Life from Model Lake : 4.925E+004  hours   (2052 days)

 Removal In Wastewater Treatment:
    Total removal:              12.16  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.843           178          1000       
   Water     14.2            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.938           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement