ChemSpider 2D Image | 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID | C20H20Cl2N2O5

5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID

  • Molecular FormulaC20H20Cl2N2O5
  • Average mass439.289 Da
  • Monoisotopic mass438.074921 Da
  • ChemSpider ID4484179

More details:

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

5-(3-{[(2,4-Dichlorbenzoyl)carbamoyl]amino}-2-methylphenoxy)pentansäure [German] [ACD/IUPAC Name]
5-(3-{[(2,4-Dichlorobenzoyl)carbamoyl]amino}-2-methylphenoxy)pentanoic acid [ACD/IUPAC Name]
5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID
Acide 5-(3-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2-méthylphénoxy)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[3-[[[(2,4-dichlorobenzoyl)amino]carbonyl]amino]-2-methylphenoxy]- [ACD/Index Name]
5-[3-({[(2,4-DICHLOROBENZOYL)AMINO]CARBONYL}AMINO)-2-METHYLPHENOXY]PENTANOIC ACID
5-[3-({[(2,4-dichlorophenyl)carbonyl]carbamoyl}amino)-2-methylphenoxy]pentanoic acid
5-[3-({[(2,4-dichlorophenyl)formamido]carbonyl}amino)-2-methylphenoxy]pentanoic acid
BN5

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 384.22
ACD/KOC (pH 5.5): 1384.06
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 19.43
Polar Surface Area: 105 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 315.6±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-016  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  0.06385
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.446E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -15.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4328
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0468  (months      )
   Biowin4 (Primary Survey Model) :   3.2774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0824
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4441
 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):  9.61E-011 Pa (7.21E-013 mm Hg)
  Log Koa (Koawin est  ): 20.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+004 
       Octanol/air (Koa) model:  1.26E+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 = 214.9593 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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    :  450.4
      Log Koc:  2.654 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+014  hours   (6.957E+012 days)
    Half-Life from Model Lake : 1.821E+015  hours   (7.589E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       7.2e-005        1.19         1000       
   Water     5.38            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.75e+003 hr

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