ChemSpider 2D Image | MFCD02105392 | C22H22BrNO2

MFCD02105392

  • Molecular FormulaC22H22BrNO2
  • Average mass412.320 Da
  • Monoisotopic mass411.083374 Da
  • ChemSpider ID2674547

More details:

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

355419-68-0 [RN]
4-Quinolinecarboxylic acid, 6-bromo-2-phenyl-, hexyl ester [ACD/Index Name]
6-Bromo-2-phényl-4-quinoléinecarboxylate d'hexyle [French] [ACD/IUPAC Name]
Hexyl 6-bromo-2-phenyl-4-quinolinecarboxylate [ACD/IUPAC Name]
hexyl 6-bromo-2-phenylquinoline-4-carboxylate
Hexyl-6-brom-2-phenyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
MFCD02105392
6-Bromo-2-phenyl-quinoline-4-carboxylic acid hexyl ester

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

ZINC02390245 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.3±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 232654.33
ACD/KOC (pH 5.5): 241569.89
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 232699.03
ACD/KOC (pH 7.4): 241616.31
Polar Surface Area: 39 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 318.7±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-008 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):  0.002275
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-010  atm-m3/mole
   Group Method:   9.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.035E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -7.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8516
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3174
   Biowin6 (MITI Non-Linear Model):   0.1014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0999
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 14.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2644 E-12 cm3/molecule-sec
      Half-Life =     0.872 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.148E+006
      Log Koc:  6.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.690 (BCF = 4.902e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.278E+006  hours   (5.327E+004 days)
    Half-Life from Model Lake : 1.395E+007  hours   (5.811E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0682          20.9         1000       
   Water     1.84            900          1000       
   Soil      37.7            1.8e+003     1000       
   Sediment  60.4            8.1e+003     0          
     Persistence Time: 3.69e+003 hr

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