ChemSpider 2D Image | (1R,13R)-10-(3-Fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-4-ol | C17H24FNO

(1R,13R)-10-(3-Fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

  • Molecular FormulaC17H24FNO
  • Average mass277.377 Da
  • Monoisotopic mass277.184204 Da
  • ChemSpider ID8531614
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(1R,13R)-10-(3-Fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [ACD/IUPAC Name]
(1R,13R)-10-(3-Fluoropropyl)-1,13-diméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-4-ol [French] [ACD/IUPAC Name]
(1R,13R)-10-(3-Fluorpropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol [German] [ACD/IUPAC Name]
2,6-Methano-3-benzazocin-8-ol, 3-(3-fluoropropyl)-1,2,3,4,5,6-hexahydro-6,11-dimethyl-, (6R,11R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 392.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 190.9±27.9 °C
Index of Refraction: 1.535
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.80
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 55.90
Polar Surface Area: 23 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 254.3±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-006  (Modified Grain method)
    Subcooled liquid VP: 2.04E-005 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):  185.6
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -7.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3968
   Biowin2 (Non-Linear Model)     :   0.0326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1008  (months      )
   Biowin4 (Primary Survey Model) :   2.9773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1337
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1427
 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):  0.00272 Pa (2.04E-005 mm Hg)
  Log Koa (Koawin est  ): 11.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.0871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0383 
       Mackay model           :  0.0811 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.8981 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.155E+005
      Log Koc:  5.333 

 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 = 2.491 (BCF = 309.8)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+006  hours   (4.268E+004 days)
    Half-Life from Model Lake : 1.117E+007  hours   (4.656E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00403         1.22         1000       
   Water     8.88            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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