ChemSpider 2D Image | 5-[2-(3,4-Dichlorophenyl)ethyl]-5,6,7,8-tetrahydroisoquinoline | C17H17Cl2N

5-[2-(3,4-Dichlorophenyl)ethyl]-5,6,7,8-tetrahydroisoquinoline

  • Molecular FormulaC17H17Cl2N
  • Average mass306.230 Da
  • Monoisotopic mass305.073792 Da
  • ChemSpider ID409725

More details:

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

5-[2-(3,4-Dichlorophényl)éthyl]-5,6,7,8-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
5-[2-(3,4-Dichlorophenyl)ethyl]-5,6,7,8-tetrahydroisoquinoline [ACD/IUPAC Name]
5-[2-(3,4-Dichlorphenyl)ethyl]-5,6,7,8-tetrahydroisochinolin [German] [ACD/IUPAC Name]
Isoquinoline, 5-[2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro- [ACD/Index Name]
5-[2-(3,4-Dichloro-phenyl)-ethyl]-5,6,7,8-tetrahydro-isoquinoline
Tetrahydroisoquinoline der.

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

AIDS045626 [DBID]
AIDS-045626 [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: 427.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 245.0±12.9 °C
Index of Refraction: 1.588
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 1500.18
ACD/KOC (pH 5.5): 3704.51
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10205.52
ACD/KOC (pH 7.4): 25201.30
Polar Surface Area: 13 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 251.7±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.4495
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-007  atm-m3/mole
   Group Method:   5.60E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.861E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -4.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2464
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6705  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2030
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4390
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5733 E-12 cm3/molecule-sec
      Half-Life =     0.924 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.261E+005
      Log Koc:  5.101 

 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 = 4.439 (BCF = 2.75e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.83E+004  hours   (762.4 days)
    Half-Life from Model Lake : 1.998E+005  hours   (8323 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0311          22.2         1000       
   Water     0.825           4.32e+003    1000       
   Soil      49.2            8.64e+003    1000       
   Sediment  49.9            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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