ChemSpider 2D Image | 6-(2,3-Difluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide | C23H19F2N3

6-(2,3-Difluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

  • Molecular FormulaC23H19F2N3
  • Average mass375.414 Da
  • Monoisotopic mass375.154694 Da
  • ChemSpider ID8446298

More details:

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

5H-Indeno[2,1-c]quinoline-2-carboximidamide, 6-(2,3-difluorophenyl)-6,6a,7,11b-tetrahydro- [ACD/Index Name]
6-(2,3-Difluorophényl)-6,6a,7,11b-tétrahydro-5H-indéno[2,1-c]quinoléine-2-carboximidamide [French] [ACD/IUPAC Name]
6-(2,3-Difluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide [ACD/IUPAC Name]
6-(2,3-Difluorphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]chinolin-2-carboximidamid [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 502.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.9±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 9.69
ACD/KOC (pH 5.5): 47.78
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 9.70
ACD/KOC (pH 7.4): 47.82
Polar Surface Area: 62 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 264.2±7.0 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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-010  (Modified Grain method)
    Subcooled liquid VP: 2.31E-008 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):  1.172
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.525E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -11.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1756
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2710  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5083
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5267
 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):  3.08E-006 Pa (2.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  2.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1337 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.285E+006
      Log Koc:  6.798 

 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 = 2.518 (BCF = 329.3)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.857E+010  hours   (1.191E+009 days)
    Half-Life from Model Lake : 3.117E+011  hours   (1.299E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       3.59e-006       2.19         1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.66            3.89e+004    0          
     Persistence Time: 8.26e+003 hr

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