ChemSpider 2D Image | 4-Bromobenzyl 2-chloronicotinate | C13H9BrClNO2

4-Bromobenzyl 2-chloronicotinate

  • Molecular FormulaC13H9BrClNO2
  • Average mass326.573 Da
  • Monoisotopic mass324.950500 Da
  • ChemSpider ID1962555

More details:

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

2-Chloronicotinate de 4-bromobenzyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-chloro-, (4-bromophenyl)methyl ester [ACD/Index Name]
4-Brombenzyl-2-chlornicotinat [German] [ACD/IUPAC Name]
4-Bromobenzyl 2-chloronicotinate [ACD/IUPAC Name]
(4-bromophenyl)methyl 2-chloropyridine-3-carboxylate
457079-31-1 [RN]
MFCD03986999

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

ZINC03530520 [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: 419.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.7±25.9 °C
Index of Refraction: 1.616
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 571.05
ACD/KOC (pH 5.5): 3272.15
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 571.05
ACD/KOC (pH 7.4): 3272.15
Polar Surface Area: 39 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 209.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  4.143
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -5.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3189
   Biowin2 (Non-Linear Model)     :   0.0531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0609  (months      )
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2256
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5714
 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):  0.00449 Pa (3.37E-005 mm Hg)
  Log Koa (Koawin est  ): 9.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000668 
       Octanol/air (Koa) model:  0.000667 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.0506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0739 E-12 cm3/molecule-sec
      Half-Life =     3.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8351
      Log Koc:  3.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.289 (BCF = 194.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+004  hours   (645.5 days)
    Half-Life from Model Lake : 1.692E+005  hours   (7049 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.239           83.5         1000       
   Water     9.77            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  2.18            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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