ChemSpider 2D Image | 2-Chloro-12-phenyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline | C21H20ClN

2-Chloro-12-phenyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline

  • Molecular FormulaC21H20ClN
  • Average mass321.843 Da
  • Monoisotopic mass321.128418 Da
  • ChemSpider ID1821250

More details:

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

2-Chlor-12-phenyl-6,7,8,9,10,11-hexahydrocycloocta[b]chinolin [German] [ACD/IUPAC Name]
2-Chloro-12-phényl-6,7,8,9,10,11-hexahydrocycloocta[b]quinoléine [French] [ACD/IUPAC Name]
2-Chloro-12-phenyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinoline [ACD/IUPAC Name]
Cycloocta[b]quinoline, 2-chloro-6,7,8,9,10,11-hexahydro-12-phenyl- [ACD/Index Name]
116690-74-5 [RN]
2-chloro-12-phenyl-6H,7H,8H,9H,10H,11H-cycloocta[b]quinoline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 284.9±14.3 °C
Index of Refraction: 1.625
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 61434.00
ACD/KOC (pH 5.5): 84810.88
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 84993.49
ACD/KOC (pH 7.4): 117335.23
Polar Surface Area: 13 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 276.3±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-009  (Modified Grain method)
    Subcooled liquid VP: 3.13E-007 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):  0.00361
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-008  atm-m3/mole
   Group Method:   8.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.176E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -5.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.3489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1536  (months      )
   Biowin4 (Primary Survey Model) :   3.0859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2059
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8351
 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):  4.17E-005 Pa (3.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0719 
       Octanol/air (Koa) model:  2.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.722 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6231 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.425E+006
      Log Koc:  6.646 

 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 = 4.128 (BCF = 1.343e+004)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.239E+004  hours   (516.2 days)
    Half-Life from Model Lake : 1.353E+005  hours   (5637 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0601          10           1000       
   Water     1.37            1.44e+003    1000       
   Soil      34.1            2.88e+003    1000       
   Sediment  64.5            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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