Found 225 results

Search term: MF = 'C_{18}H_{15}BrFN'
ChemSpider 2D Image | (4S)-4-(2-Bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline | C18H15BrFN

(4S)-4-(2-Bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

  • Molecular FormulaC18H15BrFN
  • Average mass344.221 Da
  • Monoisotopic mass343.037170 Da
  • ChemSpider ID4457781

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(4S)-4-(2-Bromophényl)-6-fluoro-3a,4,5,9b-tétrahydro-3H-cyclopenta[c]quinoléine [French] [ACD/IUPAC Name]
(4S)-4-(2-Bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline [ACD/IUPAC Name]
(4S)-4-(2-Bromphenyl)-6-fluor-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]chinolin [German] [ACD/IUPAC Name]
3H-Cyclopenta[c]quinoline, 4-(2-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-, (4S)- [ACD/Index Name]
(4S)-4-(2-bromophenyl)-6-fluoro-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline

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

A3824/0162399 [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: 408.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.1±28.7 °C
Index of Refraction: 1.616
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2587.65
ACD/KOC (pH 5.5): 9644.42
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2593.39
ACD/KOC (pH 7.4): 9665.81
Polar Surface Area: 12 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 244.4±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-007  (Modified Grain method)
    Subcooled liquid VP: 7.52E-006 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):  0.1043
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -5.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5157
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2029
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3856
 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):  0.001 Pa (7.52E-006 mm Hg)
  Log Koa (Koawin est  ): 11.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  0.0279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0975 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.69 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9685 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.494E+005
      Log Koc:  5.174 

 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 = 3.636 (BCF = 4322)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+004  hours   (492 days)
    Half-Life from Model Lake :  1.29E+005  hours   (5374 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0053          0.889        1000       
   Water     2.39            4.32e+003    1000       
   Soil      55.6            8.64e+003    1000       
   Sediment  42              3.89e+004    0          
     Persistence Time: 7.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement