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Search term: ZLIGBZRXAQNUFO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | {2-[(4-Bromo-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | C16H12BrClFNO4

{2-[(4-Bromo-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid

  • Molecular FormulaC16H12BrClFNO4
  • Average mass416.626 Da
  • Monoisotopic mass414.962219 Da
  • ChemSpider ID17218348

More details:

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

(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID
{2-[(4-Brom-2-fluorbenzyl)carbamoyl]-5-chlorphenoxy}essigsäure [German] [ACD/IUPAC Name]
{2-[(4-Bromo-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[2-[[[(4-bromo-2-fluorophenyl)methyl]amino]carbonyl]-5-chlorophenoxy]- [ACD/Index Name]
Acide {2-[(4-bromo-2-fluorobenzyl)carbamoyl]-5-chlorophénoxy}acétique [French] [ACD/IUPAC Name]
141443-09-6 [RN]
2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxy)acetic acid
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxyacetic acid
314297-26-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

388 [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: 574.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 301.3±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 6.68
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 258.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-011  (Modified Grain method)
    Subcooled liquid VP: 2.22E-009 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):  0.9597
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.369E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -13.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1388
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7812  (months      )
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3232
 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):  2.96E-007 Pa (2.22E-009 mm Hg)
  Log Koa (Koawin est  ): 17.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  1.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7855 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  884.8
      Log Koc:  2.947 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.839E+012  hours   (1.183E+011 days)
    Half-Life from Model Lake : 3.097E+013  hours   (1.29E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.21e-006       8.62         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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