ChemSpider 2D Image | 1'-[4-(Trifluoromethyl)benzoyl]spiro[chromene-2,4'-piperidin]-4(3H)-one | C21H18F3NO3

1'-[4-(Trifluoromethyl)benzoyl]spiro[chromene-2,4'-piperidin]-4(3H)-one

  • Molecular FormulaC21H18F3NO3
  • Average mass389.368 Da
  • Monoisotopic mass389.123871 Da
  • ChemSpider ID5594006

More details:

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

1'-[4-(Trifluormethyl)benzoyl]spiro[chromene-2,4'-piperidin]-4(3H)-on [German] [ACD/IUPAC Name]
1'-[4-(Trifluoromethyl)benzoyl]spiro[chromene-2,4'-piperidin]-4(3H)-one [ACD/IUPAC Name]
1'-[4-(Trifluorométhyl)benzoyl]spiro[chromene-2,4'-piperidin]-4(3H)-one [French] [ACD/IUPAC Name]
Spiro[2H-1-benzopyran-2,4'-piperidin]-4(3H)-one, 1'-[4-(trifluoromethyl)benzoyl]- [ACD/Index Name]
1'-(4-(trifluoromethyl)benzoyl)spiro[chroman-2,4'-piperidin]-4-one
1'-[4-(trifluoromethyl)benzoyl]-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
877811-09-1 [RN]

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

ZINC04505568 [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: 537.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.6±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 612.81
ACD/KOC (pH 5.5): 3441.68
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 612.81
ACD/KOC (pH 7.4): 3441.68
Polar Surface Area: 47 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 280.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-007 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):  2.231
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2067
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4788  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6434
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7857 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.197E+004
      Log Koc:  4.342 

 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 = 1.348 (BCF = 22.29)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.48E+009  hours   (1.45E+008 days)
    Half-Life from Model Lake : 3.796E+010  hours   (1.582E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       5.83e-006       6.45         1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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