ChemSpider 2D Image | 2-(2,3-Dichlorobenzyl)-1,2,3,4-tetrahydroisoquinoline | C16H15Cl2N

2-(2,3-Dichlorobenzyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC16H15Cl2N
  • Average mass292.203 Da
  • Monoisotopic mass291.058167 Da
  • ChemSpider ID693359

More details:

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

2-(2,3-Dichlorbenzyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-(2,3-Dichlorobenzyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-(2,3-Dichlorobenzyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 2-[(2,3-dichlorophenyl)methyl]-1,2,3,4-tetrahydro- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 389.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.4±26.5 °C
Index of Refraction: 1.623
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 105.01
ACD/KOC (pH 5.5): 349.32
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2642.70
ACD/KOC (pH 7.4): 8790.50
Polar Surface Area: 3 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 229.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-006  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  8.136
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0930
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8106  (months      )
   Biowin4 (Primary Survey Model) :   2.7389  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3195
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9678
 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):  0.0046 Pa (3.45E-005 mm Hg)
  Log Koa (Koawin est  ): 10.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000652 
       Octanol/air (Koa) model:  0.00861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.023 
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  0.408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1032 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.453E+005
      Log Koc:  5.162 

 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 = 3.116 (BCF = 1305)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.574E+004  hours   (655.8 days)
    Half-Life from Model Lake : 1.718E+005  hours   (7160 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0445          2.52         1000       
   Water     8.72            1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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