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Search term: MF = 'C_{14}H_{8}BrNO_{2}'
ChemSpider 2D Image | 4-Cyanophenyl 2-bromobenzoate | C14H8BrNO2

4-Cyanophenyl 2-bromobenzoate

  • Molecular FormulaC14H8BrNO2
  • Average mass302.123 Da
  • Monoisotopic mass300.973846 Da
  • ChemSpider ID463864

More details:

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

2-Bromobenzoate de 4-cyanophényle [French] [ACD/IUPAC Name]
4-Cyanophenyl 2-bromobenzoate [ACD/IUPAC Name]
4-Cyanphenyl-2-brombenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-bromo-, 4-cyanophenyl ester [ACD/Index Name]
2-Bromobenzoic acid, 4-cyanophenyl ester

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

ZINC03354013 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 443.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.1±24.6 °C
Index of Refraction: 1.649
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 712.35
ACD/KOC (pH 5.5): 3833.17
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 712.35
ACD/KOC (pH 7.4): 3833.17
Polar Surface Area: 50 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 192.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 1.82E-005 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):  6.889
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.560E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -5.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9746
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4612
   Biowin6 (MITI Non-Linear Model):   0.2586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2445
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.000367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4740 E-12 cm3/molecule-sec
      Half-Life =     7.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1658
      Log Koc:  3.220 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.060E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.622  days   
  Kb Half-Life at pH 7:      26.217  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.981 (BCF = 95.73)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+004  hours   (858.4 days)
    Half-Life from Model Lake : 2.249E+005  hours   (9371 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.308           174          1000       
   Water     12.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.867           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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