ChemSpider 2D Image | 4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID | C18H15Cl3N2O5

4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID

  • Molecular FormulaC18H15Cl3N2O5
  • Average mass445.681 Da
  • Monoisotopic mass444.004669 Da
  • ChemSpider ID4484177

More details:






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

4-(3-Chlor-4-{[(2,4-dichlorbenzoyl)carbamoyl]amino}phenoxy)butansäure [German] [ACD/IUPAC Name]
4-(3-Chloro-4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}phenoxy)butanoic acid [ACD/IUPAC Name]
4-{3-CHLORO-4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-PHENOXY}-BUTYRIC ACID
Acide 4-(3-chloro-4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}phénoxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[3-chloro-4-[[[(2,4-dichlorobenzoyl)amino]carbonyl]amino]phenoxy]- [ACD/Index Name]
4-[3-CHLORO-4-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)PHENOXY]BUTANOIC ACID
4-[3-chloro-4-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)phenoxy]butanoic acid
4-[3-chloro-4-({[(2,4-dichlorophenyl)formamido]carbonyl}amino)phenoxy]butanoic acid
BN3

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 302.80
ACD/KOC (pH 5.5): 1097.37
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 14.82
Polar Surface Area: 105 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 294.7±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-016  (Modified Grain method)
    Subcooled liquid VP: 9.5E-013 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):  0.1263
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.634E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -15.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1927
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9009  (months      )
   Biowin4 (Primary Survey Model) :   3.1714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5006
 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):  1.27E-010 Pa (9.5E-013 mm Hg)
  Log Koa (Koawin est  ): 20.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+004 
       Octanol/air (Koa) model:  1.02E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0732 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.2
      Log Koc:  2.379 

 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: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.323E+014  hours   (1.384E+013 days)
    Half-Life from Model Lake : 3.625E+015  hours   (1.51E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       3.12e-005       6.57         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr




                    

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