ChemSpider 2D Image | CP-461 FREE BASE | C25H21FN2O

CP-461 FREE BASE

  • Molecular FormulaC25H21FN2O
  • Average mass384.445 Da
  • Monoisotopic mass384.163788 Da
  • ChemSpider ID4949429

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indene-3-acetamide, 5-fluoro-2-methyl-N-(phenylmethyl)-1-(4-pyridinylmethylene)-, (1Z)- [ACD/Index Name]
227619-92-3 [RN]
CP-461 FREE BASE
N-Benzyl-2-[(1Z)-5-fluor-2-methyl-1-(4-pyridinylmethylen)-1H-inden-3-yl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[(1Z)-5-fluoro-2-methyl-1-(4-pyridinylmethylene)-1H-inden-3-yl]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[(1Z)-5-fluoro-2-méthyl-1-(4-pyridinylméthylène)-1H-indén-3-yl]acétamide [French] [ACD/IUPAC Name]
1H-INDENE-3-ACETAMIDE,5-FLUORO-2-METHYL-N-(PHENYLMETHYL)-1-(4-PYRIDINYLMETHYLENE)-, (1Z)-
2-[(3Z)-6-fluoro-2-methyl-3-(4-pyridylmethylene)-1-indenyl]-N-(phenylmethyl)acetamide
2-[(3Z)-6-fluoro-2-methyl-3-(4-pyridylmethylene)inden-1-yl]-N-(phenylmethyl)acetamide
2-[(3Z)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]-N-(phenylmethyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

824ZMS3BGL [DBID]
CP-461 [DBID]
UNII:824ZMS3BGL [DBID]
UNII-824ZMS3BGL [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 865.97
ACD/KOC (pH 5.5): 4261.34
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 974.11
ACD/KOC (pH 7.4): 4793.45
Polar Surface Area: 42 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 313.7±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.1172
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -10.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7482
   Biowin2 (Non-Linear Model)     :   0.5991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1032  (months      )
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2283
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0864
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 16.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  3.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.2687 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.363 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.646500 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     45.031 Min
   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    :  9.455E+006
      Log Koc:  6.976 

 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 = 3.369 (BCF = 2339)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+009  hours   (1.644E+008 days)
    Half-Life from Model Lake : 4.304E+010  hours   (1.793E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.000987        0.425        1000       
   Water     5.23            1.44e+003    1000       
   Soil      65.8            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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