ChemSpider 2D Image | (4-Chlorophenyl)[(2R,9aS)-octahydro-2H-quinolizin-2-yl]methanone | C16H20ClNO

(4-Chlorophenyl)[(2R,9aS)-octahydro-2H-quinolizin-2-yl]methanone

  • Molecular FormulaC16H20ClNO
  • Average mass277.789 Da
  • Monoisotopic mass277.123352 Da
  • ChemSpider ID178460

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4-Chlorophenyl)[(2R,9aS)-octahydro-2H-quinolizin-2-yl]methanone [ACD/IUPAC Name]
(4-Chlorophényl)[(2R,9aS)-octahydro-2H-quinolizin-2-yl]méthanone [French] [ACD/IUPAC Name]
(4-Chlorphenyl)[(2R,9aS)-octahydro-2H-chinolizin-2-yl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-chlorophenyl)[(2R,9aS)-octahydro-2H-quinolizin-2-yl]- [ACD/Index Name]
57661-45-7 [RN]
Methanone, (4-chlorophenyl)(octahydro-2H-quinolizin-2-yl)-, cis-
METHANONE,(4-CHLOROPHENYL)(OCTAHYDRO-2H-QUINOLIZIN-2-YL)-, CIS- (9CI)
trans(3H,9aH)-3-(4-Chloro)benzoylquinolizidine

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

Hsr 740 [DBID]
Hsr-740 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 404.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.5±25.9 °C
Index of Refraction: 1.584
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.12
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 7.28
ACD/KOC (pH 7.4): 41.56
Polar Surface Area: 20 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 232.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-006  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  53.07
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.664E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -6.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2344
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1014  (months      )
   Biowin4 (Primary Survey Model) :   2.9714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1206
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1758
 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):  0.00745 Pa (5.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3154 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8217
      Log Koc:  3.915 

 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 = 1.616 (BCF = 41.33)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+005  hours   (1.059E+004 days)
    Half-Life from Model Lake : 2.772E+006  hours   (1.155E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0151          3.6          1000       
   Water     9.11            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  3.49            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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