ChemSpider 2D Image | 2-(3,4-Dichlorophenyl)-1-[1-(1-pyrrolidinylmethyl)-3,4-dihydro-2(1H)-isoquinolinyl]ethanone | C22H24Cl2N2O

2-(3,4-Dichlorophenyl)-1-[1-(1-pyrrolidinylmethyl)-3,4-dihydro-2(1H)-isoquinolinyl]ethanone

  • Molecular FormulaC22H24Cl2N2O
  • Average mass403.345 Da
  • Monoisotopic mass402.126556 Da
  • ChemSpider ID14492990

More details:

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

2-(3,4-Dichlorophényl)-1-[1-(1-pyrrolidinylméthyl)-3,4-dihydro-2(1H)-isoquinoléinyl]éthanone [French] [ACD/IUPAC Name]
2-(3,4-Dichlorophenyl)-1-[1-(1-pyrrolidinylmethyl)-3,4-dihydro-2(1H)-isoquinolinyl]ethanone [ACD/IUPAC Name]
2-(3,4-dichlorophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydroisoquinolin-2(1H)-yl]ethanone
2-(3,4-Dichlorphenyl)-1-[1-(1-pyrrolidinylmethyl)-3,4-dihydro-2(1H)-isochinolinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(3,4-dichlorophenyl)-1-[3,4-dihydro-1-(1-pyrrolidinylmethyl)-2(1H)-isoquinolinyl]- [ACD/Index Name]
2-(3,4-Dichloro-phenyl)-1-(1-pyrrolidin-1-ylmethyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
HCl [Formula]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL275025/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.3±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 3.54
ACD/KOC (pH 5.5): 13.25
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 116.75
ACD/KOC (pH 7.4): 437.20
Polar Surface Area: 24 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 316.6±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-010  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.1172
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -11.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3049
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7155  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3493
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0638
 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):  3.11E-006 Pa (2.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1.77E+004 
   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 = 130.3367 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 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    :  1.46E+006
      Log Koc:  6.164 

 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 = 3.264 (BCF = 1836)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.45E+010  hours   (1.021E+009 days)
    Half-Life from Model Lake : 2.672E+011  hours   (1.114E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       3.61e-006       1.97         1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.8            3.89e+004    0          
     Persistence Time: 9.88e+003 hr

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