ChemSpider 2D Image | 2-(4-{[(3,4-Dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid | C17H16Cl2N2O4

2-(4-{[(3,4-Dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid

  • Molecular FormulaC17H16Cl2N2O4
  • Average mass383.226 Da
  • Monoisotopic mass382.048706 Da
  • ChemSpider ID2340177

More details:

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

2-(4-{[(3,4-Dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(4-{[(3,4-Dichlorphenyl)carbamoyl]amino}phenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-(4-{[(3,4-dichlorophényl)carbamoyl]amino}phénoxy)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[4-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]phenoxy]-2-methyl- [ACD/Index Name]
117011-50-4 [RN]
2-(4-(3,4-Dichlorophenylureido)phenoxy)-2-methylpropionic acid
2-[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]-2-methylpropanoic acid
2-{4-[3-(3,4-Dichloro-phenyl)-ureido]-phenoxy}-2-methyl-propionic acid
Propanoic acid, 2-(4-((((3,4-dichlorophenyl)amino)carbonyl)amino)phenoxy)-2-methyl-

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

LR 16 [DBID]
LR-16 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 458.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.2±28.7 °C
Index of Refraction: 1.662
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 8.29
ACD/KOC (pH 5.5): 38.19
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 88 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 262.0±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.5992
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -13.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2209
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0334  (months      )
   Biowin4 (Primary Survey Model) :   3.2734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7651
 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):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 18.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  5.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1330 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  543
      Log Koc:  2.735 

 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: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.421E+012  hours   (1.426E+011 days)
    Half-Life from Model Lake : 3.732E+013  hours   (1.555E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       5.2e-007        5.45         1000       
   Water     7.76            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.98            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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