ChemSpider 2D Image | (4-{[(4-Bromophenoxy)acetyl]amino}phenoxy)acetic acid | C16H14BrNO5

(4-{[(4-Bromophenoxy)acetyl]amino}phenoxy)acetic acid

  • Molecular FormulaC16H14BrNO5
  • Average mass380.190 Da
  • Monoisotopic mass379.005524 Da
  • ChemSpider ID1637661

More details:

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

(4-{[(4-Bromophenoxy)acetyl]amino}phenoxy)acetic acid [ACD/IUPAC Name]
(4-{[(4-Bromphenoxy)acetyl]amino}phenoxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-[[2-(4-bromophenoxy)acetyl]amino]phenoxy]- [ACD/Index Name]
Acide (4-{[2-(4-bromophénoxy)acétyl]amino}phénoxy)acétique [French] [ACD/IUPAC Name]
{4-[2-(4-Bromo-phenoxy)-acetylamino]-phenoxy}-acetic acid
2-{4-[2-(4-BROMOPHENOXY)ACETAMIDO]PHENOXY}ACETIC ACID
4-[2-(4-BROMOPHENOXY)ACETAMIDO]PHENOXYACETIC ACID
acetic acid, [4-[[(4-bromophenoxy)acetyl]amino]phenoxy]-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 618.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 328.1±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.06
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 242.2±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  10.01
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.395 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 :   2.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.546E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -14.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0029
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6107
   Biowin6 (MITI Non-Linear Model):   0.3865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0996
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  2.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4787 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.847 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    :  72.43
      Log Koc:  1.860 

 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: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.858E+012  hours   (2.024E+011 days)
    Half-Life from Model Lake :   5.3E+013  hours   (2.208E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       8.72e-007       9.69         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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