ChemSpider 2D Image | 7-Chloro-5-(4-chlorophenyl)-2-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridine | C19H19Cl2N

7-Chloro-5-(4-chlorophenyl)-2-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridine

  • Molecular FormulaC19H19Cl2N
  • Average mass332.267 Da
  • Monoisotopic mass331.089447 Da
  • ChemSpider ID2342085

More details:

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

1H-Indeno[1,2-c]pyridine, 7-chloro-5-(4-chlorophenyl)-2,3,4,4a,5,9b-hexahydro-2-methyl- [ACD/Index Name]
7-Chlor-5-(4-chlorphenyl)-2-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin [German] [ACD/IUPAC Name]
7-Chloro-5-(4-chlorophenyl)-2-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridine [ACD/IUPAC Name]
7-Chloro-5-(4-chlorophényl)-2-méthyl-2,3,4,4a,5,9b-hexahydro-1H-indéno[1,2-c]pyridine [French] [ACD/IUPAC Name]
57571-54-7 [RN]
EP 19-088

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

Density: 1.2±0.1 g/cm3
Boiling Point: 426.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 211.9±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 8.56
ACD/KOC (pH 5.5): 22.13
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 93.28
ACD/KOC (pH 7.4): 241.03
Polar Surface Area: 3 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 269.6±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-007  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  2.239
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14133 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.924E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1450
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7555  (months      )
   Biowin4 (Primary Survey Model) :   2.7459  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2278
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7001
 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):  0.00119 Pa (8.91E-006 mm Hg)
  Log Koa (Koawin est  ): 9.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0836 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.0824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.7153 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.509580 E-17 cm3/molecule-sec
      Half-Life =     0.153 Days (at 7E11 mol/cm3)
      Half-Life =      3.663 Hrs
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.858E+005
      Log Koc:  5.686 

 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 = 3.408 (BCF = 2561)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        914  hours   (38.08 days)
    Half-Life from Model Lake : 1.012E+004  hours   (421.8 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.16  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0167          0.931        1000       
   Water     6.5             1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  40.6            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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