ChemSpider 2D Image | a-41988 | C28H32FNO2

a-41988

  • Molecular FormulaC28H32FNO2
  • Average mass433.558 Da
  • Monoisotopic mass433.241699 Da
  • ChemSpider ID2341998

More details:

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

2H-(1)Benzopyrano(4,3-c)pyridin-10-ol, 8-(4-(4-fluorophenyl)-1-methylbutyl)-1,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propynyl)-
2H-[1]Benzopyrano[4,3-c]pyridin-10-ol, 8-[4-(4-fluorophenyl)-1-methylbutyl]-1,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propyn-1-yl)- [ACD/Index Name]
52763-30-1 [RN]
8-[4-(4-Fluorophenyl)-1-methylbutyl]-1,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propyn-1-yl)-2H-[1]benzopyrano[4,3-c]pyridin-10-ol
8-[5-(4-Fluorophenyl)-2-pentanyl]-5,5-dimethyl-2-(2-propyn-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol [ACD/IUPAC Name]
8-[5-(4-Fluorophényl)-2-pentanyl]-5,5-diméthyl-2-(2-propyn-1-yl)-1,3,4,5-tétrahydro-2H-chroméno[4,3-c]pyridin-10-ol [French] [ACD/IUPAC Name]
8-[5-(4-Fluorophenyl)pentan-2-yl]-5,5-dimethyl-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol
8-[5-(4-Fluorphenyl)-2-pentanyl]-5,5-dimethyl-2-(2-propin-1-yl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-c]pyridin-10-ol [German] [ACD/IUPAC Name]
a-41988
TCMDC-124277
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_024240 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.731465865 GlaxoSmithKline Malaria Set

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 297.5±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 44758.31
ACD/KOC (pH 5.5): 54436.16
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 129742.97
ACD/KOC (pH 7.4): 157796.63
Polar Surface Area: 33 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 364.9±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.01259
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012274 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.577E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -10.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3010
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2157  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1256
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6108
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 18.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  8.47E+005 
   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 = 419.8257 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.344 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.727997 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.399E+007
      Log Koc:  7.732 

 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 = 3.548 (BCF = 3533)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+009  hours   (8.61E+007 days)
    Half-Life from Model Lake : 2.254E+010  hours   (9.392E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.000349        0.206        1000       
   Water     0.658           4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  51.7            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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