Found 443 results

Search term: MF = 'C_{29}H_{24}FN_{3}O_{4}'
ChemSpider 2D Image | Methyl 4-[(12aS)-2-(4-fluorobenzyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoate | C29H24FN3O4

Methyl 4-[(12aS)-2-(4-fluorobenzyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoate

  • Molecular FormulaC29H24FN3O4
  • Average mass497.517 Da
  • Monoisotopic mass497.175079 Da
  • ChemSpider ID17464367

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-[(12aS)-2-(4-Fluorobenzyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(12aS)-2-[(4-fluorophenyl)methyl]-1,2,3,4,6,7,12,12a-octahydro-1,4-dioxopyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[(12aS)-2-(4-fluorobenzyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoate [ACD/IUPAC Name]
Methyl-4-[(12aS)-2-(4-fluorbenzyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]benzoat [German] [ACD/IUPAC Name]
4-[2-(4-Fluoro-benzyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl]-benzoic acid methyl ester
956928-27-1 [RN]
AKOS016382483
MCULE-8754345208
methyl 4-((12aS)-2-(4-fluorobenzyl)-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl)benzoate
methyl 4-{(12aS)-2-[(4-fluorophenyl)methyl]-1,4-dioxo-5,6,12,12a-tetrahydro-3H-1,4-diazaperhydroino[1,2-b]β-carbolin-6-yl}benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 767.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.7±3.0 kJ/mol
    Flash Point: 417.8±32.9 °C
    Index of Refraction: 1.712
    Molar Refractivity: 135.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 757.60
    ACD/KOC (pH 5.5): 4005.94
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 757.60
    ACD/KOC (pH 7.4): 4005.94
    Polar Surface Area: 83 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 72.5±5.0 dyne/cm
    Molar Volume: 345.3±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-017  (Modified Grain method)
    Subcooled liquid VP: 6.75E-014 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):  1.664
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -15.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3498
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6497  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1436
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5291
 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):  9E-012 Pa (6.75E-014 mm Hg)
  Log Koa (Koawin est  ): 19.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+005 
       Octanol/air (Koa) model:  2.88E+006 
   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 = 251.3151 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.422E+006
      Log Koc:  6.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.238E-002  L/mol-sec
  Kb Half-Life at pH 8:     358.494  days   
  Kb Half-Life at pH 7:       9.815  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.689 (BCF = 48.87)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.985E+014  hours   (2.077E+013 days)
    Half-Life from Model Lake : 5.438E+015  hours   (2.266E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.000169        1.02         1000       
   Water     6.29            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.23            3.89e+004    0          
     Persistence Time: 6.7e+003 hr

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