ChemSpider 2D Image | 5-Chloro-7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-8-quinolinol | C19H17ClN2O

5-Chloro-7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-8-quinolinol

  • Molecular FormulaC19H17ClN2O
  • Average mass324.804 Da
  • Monoisotopic mass324.102936 Da
  • ChemSpider ID634406

More details:

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

5-Chlor-7-(3,4-dihydro-2(1H)-isochinolinylmethyl)-8-chinolinol [German] [ACD/IUPAC Name]
5-Chloro-7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-quinolin-8-ol
5-Chloro-7-(3,4-dihydro-2(1H)-isoquinoléinylméthyl)-8-quinoléinol [French] [ACD/IUPAC Name]
5-Chloro-7-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-8-quinolinol [ACD/IUPAC Name]
5-Chloro-7-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)quinolin-8-ol
8-Quinolinol, 5-chloro-7-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]- [ACD/Index Name]
5-chloro-7-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)quinolin-8-ol
5-chloro-7-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinolin-8-ol
cid_726503

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

BAS 01260601 [DBID]
IFLab1_001605 [DBID]
MLS000114200 [DBID]
SMR000091631 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 257.3±28.7 °C
Index of Refraction: 1.698
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 17.98
ACD/KOC (pH 5.5): 85.28
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 124.63
ACD/KOC (pH 7.4): 591.13
Polar Surface Area: 36 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 243.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  135.4
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3757
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0015  (months      )
   Biowin4 (Primary Survey Model) :   2.8969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3502
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5802
 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):  3.8E-006 Pa (2.85E-008 mm Hg)
  Log Koa (Koawin est  ): 17.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  5.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.6248 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.648E+006
      Log Koc:  6.217 

 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 = 2.365 (BCF = 231.7)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.256E+011  hours   (3.857E+010 days)
    Half-Life from Model Lake :  1.01E+013  hours   (4.207E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       2.22e-007       1.94         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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