ChemSpider 2D Image | N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA | C15H12ClFN2O4

N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA

  • Molecular FormulaC15H12ClFN2O4
  • Average mass338.718 Da
  • Monoisotopic mass338.046967 Da
  • ChemSpider ID7826839

More details:






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

2-Chlor-4-fluor-N-[(5-hydroxy-2-methoxyphenyl)carbamoyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-4-fluoro-N-[(5-hydroxy-2-methoxyphenyl)carbamoyl]benzamide [ACD/IUPAC Name]
2-Chloro-4-fluoro-N-[(5-hydroxy-2-méthoxyphényl)carbamoyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-4-fluoro-N-[[(5-hydroxy-2-methoxyphenyl)amino]carbonyl]- [ACD/Index Name]
N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA
1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea
1-(2-CHLORO-4-FLUORO-BENZOYL)-3-(5-HYDROXY-2-METHOXY-PHENYL)-UREA
1-[(2-chloro-4-fluorophenyl)carbonyl]-3-(5-hydroxy-2-methoxyphenyl)urea
CHEMBL198408
IHU

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: 1.639
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 262.67
ACD/KOC (pH 5.5): 1875.56
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 221.48
ACD/KOC (pH 7.4): 1581.39
Polar Surface Area: 88 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 229.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-013  (Modified Grain method)
    Subcooled liquid VP: 7.34E-011 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):  40.02
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.764E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -14.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1584
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8354  (months      )
   Biowin4 (Primary Survey Model) :   3.3240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0372
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0404
 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):  9.79E-009 Pa (7.34E-011 mm Hg)
  Log Koa (Koawin est  ): 17.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  307 
       Octanol/air (Koa) model:  4.18E+004 
   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 = 201.9696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  754.1
      Log Koc:  2.877 

 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 = 1.336 (BCF = 21.66)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+013  hours   (7.161E+011 days)
    Half-Life from Model Lake : 1.875E+014  hours   (7.812E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       6.72e-006       1.27         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

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