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ChemSpider 2D Image | 2-Chloro-6-fluoro-N-[3-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]benzamide | C18H16ClFN2O3

2-Chloro-6-fluoro-N-[3-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]benzamide

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID5998986

More details:

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

2-Chlor-6-fluor-N-[3-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-6-fluoro-N-[3-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]benzamide [ACD/IUPAC Name]
2-Chloro-6-fluoro-N-[3-méthoxy-4-(2-oxo-1-pyrrolidinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-6-fluoro-N-[3-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]- [ACD/Index Name]
2-chloro-6-fluoro-N-(3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl)benzamide
2-chloro-6-fluoro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
930863-77-7 [RN]

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

ZINC05440258 [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: 518.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.6±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.92
ACD/KOC (pH 5.5): 793.53
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.94
ACD/KOC (pH 7.4): 793.75
Polar Surface Area: 59 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 259.5±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  16.05
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.658E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.195
      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)    :   0.2138
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5361
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 13.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  3.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4634 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2834
      Log Koc:  3.452 

 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 = 1.562 (BCF = 36.5)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.2E+008  hours   (3.417E+007 days)
    Half-Life from Model Lake : 8.945E+009  hours   (3.727E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.00179         3.19         1000       
   Water     7.4             4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  0.179           3.89e+004    0          
     Persistence Time: 6.09e+003 hr

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