ChemSpider 2D Image | 3-Fluoro-N-[(1S,3aS,5S,7aR)-7a-{3-[(2-furylmethyl)amino]-3-oxopropyl}-5-hydroxy-3,3,5-trimethyloctahydro-1H-inden-1-yl]benzamide | C27H35FN2O4

3-Fluoro-N-[(1S,3aS,5S,7aR)-7a-{3-[(2-furylmethyl)amino]-3-oxopropyl}-5-hydroxy-3,3,5-trimethyloctahydro-1H-inden-1-yl]benzamide

  • Molecular FormulaC27H35FN2O4
  • Average mass470.576 Da
  • Monoisotopic mass470.258087 Da
  • ChemSpider ID21383546

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3aH-Indene-3a-propanamide, 3-[(3-fluorobenzoyl)amino]-N-(2-furanylmethyl)octahydro-6-hydroxy-1,1,6-trimethyl-, (3S,3aR,6S,7aS)- [ACD/Index Name]
3-Fluor-N-[(1S,3aS,5S,7aR)-7a-{3-[(2-furylmethyl)amino]-3-oxopropyl}-5-hydroxy-3,3,5-trimethyloctahydro-1H-inden-1-yl]benzamid [German] [ACD/IUPAC Name]
3-Fluoro-N-[(1S,3aS,5S,7aR)-7a-{3-[(2-furylmethyl)amino]-3-oxopropyl}-5-hydroxy-3,3,5-trimethyloctahydro-1H-inden-1-yl]benzamide [ACD/IUPAC Name]
3-Fluoro-N-[(1S,3aS,5S,7aR)-7a-{3-[(2-furylméthyl)amino]-3-oxopropyl}-5-hydroxy-3,3,5-triméthyloctahydro-1H-indén-1-yl]benzamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.4±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 434.07
ACD/KOC (pH 5.5): 2688.85
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 434.07
ACD/KOC (pH 7.4): 2688.85
Polar Surface Area: 92 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 384.6±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-018  (Modified Grain method)
    Subcooled liquid VP: 3.66E-015 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):  0.1637
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -14.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4180
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5656
 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):  4.88E-013 Pa (3.66E-015 mm Hg)
  Log Koa (Koawin est  ): 19.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E+006 
       Octanol/air (Koa) model:  2.65E+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 = 143.8890 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.545E+004
      Log Koc:  4.658 

 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 = 2.752 (BCF = 565.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+013  hours   (7.748E+011 days)
    Half-Life from Model Lake : 2.029E+014  hours   (8.453E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.012           1.78         1000       
   Water     5.1             4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  7.4             3.89e+004    0          
     Persistence Time: 5.56e+003 hr

Click to predict properties on the Chemicalize site


Advertisement