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ChemSpider 2D Image | 2-{[(3-Chloro-4-fluorophenoxy)acetyl]amino}-N-cyclopropylbenzamide | C18H16ClFN2O3

2-{[(3-Chloro-4-fluorophenoxy)acetyl]amino}-N-cyclopropylbenzamide

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID7143821

More details:

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

2-{[(3-Chlor-4-fluorphenoxy)acetyl]amino}-N-cyclopropylbenzamid [German] [ACD/IUPAC Name]
2-{[(3-Chloro-4-fluorophenoxy)acetyl]amino}-N-cyclopropylbenzamide [ACD/IUPAC Name]
2-{[2-(3-Chloro-4-fluorophénoxy)acétyl]amino}-N-cyclopropylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-N-cyclopropyl- [ACD/Index Name]
2-[2-(3-CHLORO-4-FLUOROPHENOXY)ACETAMIDO]-N-CYCLOPROPYLBENZAMIDE

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

ZINC07736690 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 631.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 336.0±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 91.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.80
ACD/KOC (pH 5.5): 2038.41
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.80
ACD/KOC (pH 7.4): 2038.39
Polar Surface Area: 67 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 260.7±5.0 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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-012  (Modified Grain method)
    Subcooled liquid VP: 6.82E-010 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):  1.102
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.081 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1346
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6174  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2637
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3665
 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):  9.09E-008 Pa (6.82E-010 mm Hg)
  Log Koa (Koawin est  ): 15.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33 
       Octanol/air (Koa) model:  658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4950 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  580.7
      Log Koc:  2.764 

 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 = 2.611 (BCF = 408.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.127E+009  hours   (2.553E+008 days)
    Half-Life from Model Lake : 6.684E+010  hours   (2.785E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000617        9.69         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.52            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

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