ChemSpider 2D Image | Fawcettidine | C16H23NO

Fawcettidine

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID390907

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Fawcettidine
(1S,4R,6S,9S)-4-Methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-on [German] [ACD/IUPAC Name]
(1S,4R,6S,9S)-4-Methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one [ACD/IUPAC Name]
(1S,4R,6S,9S)-4-Méthyl-13-azatétracyclo[7.7.0.01,6.02,13]hexadéc-2-én-8-one [French] [ACD/IUPAC Name]
1,9b-Propano-5H-indeno[7,1-bc]azepin-5-one, 2,3,4,4a,6,6a,7,8-octahydro-8-methyl-, (4aS,6aS,8R,9bS)- [ACD/Index Name]
14912-31-3 [RN]
(+)-fawcettidine
1,9B-PROPANO-5H-INDENO[7,1-BC]AZEPIN-5-ONE,2,3,4,4A,6,6A,7,8-OCTAHYDRO-8-METHYL-, (1R,4AS,6AS,8R,9BS)-

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

C09862 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 159.5±12.3 °C
Index of Refraction: 1.576
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 10.23
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 9.33
ACD/KOC (pH 7.4): 88.68
Polar Surface Area: 20 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 216.2±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  1148
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  630.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.693E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -5.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2484
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1675  (months      )
   Biowin4 (Primary Survey Model) :   3.0301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2844
   Biowin6 (MITI Non-Linear Model):   0.0683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9597
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 8.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  8.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.00697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.4802 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4337
      Log Koc:  3.637 

 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 = 1.417 (BCF = 26.11)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.382E+004  hours   (992.6 days)
    Half-Life from Model Lake :   2.6E+005  hours   (1.083E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0552          2.29         1000       
   Water     16.6            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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