ChemSpider 2D Image | 4-(4-Fluorophenyl)-3-{(E)-2-[(2S,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]vinyl}-2-isopropyl-1(2H)-isoquinolinone | C25H24FNO4

4-(4-Fluorophenyl)-3-{(E)-2-[(2S,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]vinyl}-2-isopropyl-1(2H)-isoquinolinone

  • Molecular FormulaC25H24FNO4
  • Average mass421.461 Da
  • Monoisotopic mass421.168945 Da
  • ChemSpider ID4947924

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1(2H)-Isoquinolinone, 4-(4-fluorophenyl)-2-(1-methylethyl)-3-[(E)-2-[(2S,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethenyl]- [ACD/Index Name]
126059-69-6 [RN]
4-(4-Fluorophényl)-3-{(E)-2-[(2S,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]vinyl}-2-isopropyl-1(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
4-(4-Fluorophenyl)-3-{(E)-2-[(2S,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]vinyl}-2-isopropyl-1(2H)-isoquinolinone [ACD/IUPAC Name]
4-(4-Fluorphenyl)-3-{(E)-2-[(2S,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]vinyl}-2-isopropyl-1(2H)-isochinolinon [German] [ACD/IUPAC Name]
1(2H)-Isoquinolinone, 4-(4-fluorophenyl)-2-(1-methylethyl)-3-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethenyl)-, (2S-(2α(E),4β))-
6-(2-(4-(4-Fluorophenyl)-2-isopropyl-1-oxo-1,2-dihydroisoquinolin-3-yl)ethen-1-yl)-4-hydroxy-3,4,5,6-tetrahydro-2H-pyran-2-one

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

ARK1M2C75Y [DBID]
RP 61969 [DBID]
RP-61969 [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: 632.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.64
ACD/KOC (pH 5.5): 1290.40
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.64
ACD/KOC (pH 7.4): 1290.40
Polar Surface Area: 67 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 308.2±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-016  (Modified Grain method)
    Subcooled liquid VP: 1.16E-013 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):  38.08
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.442E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -14.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2800
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1068  (months      )
   Biowin4 (Primary Survey Model) :   3.8170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1998
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8238
 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):  1.55E-011 Pa (1.16E-013 mm Hg)
  Log Koa (Koawin est  ): 16.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+005 
       Octanol/air (Koa) model:  1.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.2556 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   758.159973 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.177 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.741E+004
      Log Koc:  4.241 

 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 = 0.897 (BCF = 7.897)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.563E+013  hours   (1.068E+012 days)
    Half-Life from Model Lake : 2.796E+014  hours   (1.165E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00112         0.0353       1000       
   Water     26.6            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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