ChemSpider 2D Image | 6-(4-Chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo(2,1-a)isoquinoline | C18H18ClN

6-(4-Chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo(2,1-a)isoquinoline

  • Molecular FormulaC18H18ClN
  • Average mass283.795 Da
  • Monoisotopic mass283.112762 Da
  • ChemSpider ID113780

More details:

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

6-(4-Chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo(2,1-a)isoquinoline
6-(4-Chlorophényl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoléine [French] [ACD/IUPAC Name]
6-(4-Chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline [ACD/IUPAC Name]
6-(4-Chlorphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isochinolin [German] [ACD/IUPAC Name]
Pyrrolo(2,1-a)isoquinoline, 6-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydro-
Pyrrolo[2,1-a]isoquinoline, 6-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydro- [ACD/Index Name]
105234-89-7 [RN]
6-(4-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
6-(4-chlorophenyl)-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline

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

Mcn 5292 [DBID]
Mcn-5292 [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: 401.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.6±25.4 °C
Index of Refraction: 1.652
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 17.29
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 196.74
ACD/KOC (pH 7.4): 788.16
Polar Surface Area: 3 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 229.3±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  13.88
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.677E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -5.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2794
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0358  (months      )
   Biowin4 (Primary Survey Model) :   2.9164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0857
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9328
 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):  0.00387 Pa (2.9E-005 mm Hg)
  Log Koa (Koawin est  ): 10.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000776 
       Octanol/air (Koa) model:  0.00494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0273 
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1367 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.991E+005
      Log Koc:  5.476 

 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 = 2.950 (BCF = 891.8)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+004  hours   (616.2 days)
    Half-Life from Model Lake : 1.615E+005  hours   (6728 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0827          5.22         1000       
   Water     9.56            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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