ChemSpider 2D Image | 1-Naphthol, 4-((7-chloro-4-quinolyl)amino)-2-((diethylamino)methyl)-5,6,7,8-tetrahydro- | C24H28ClN3O

1-Naphthol, 4-((7-chloro-4-quinolyl)amino)-2-((diethylamino)methyl)-5,6,7,8-tetrahydro-

  • Molecular FormulaC24H28ClN3O
  • Average mass409.952 Da
  • Monoisotopic mass409.192078 Da
  • ChemSpider ID20132264

More details:

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

1-Naphthalenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)-5,6,7,8-tetrahydro-
1-Naphthalenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-5,6,7,8-tetrahydro- [ACD/Index Name]
1-Naphthol, 4-((7-chloro-4-quinolyl)amino)-2-((diethylamino)methyl)-5,6,7,8-tetrahydro-
4-[(7-Chlor-4-chinolinyl)amino]-2-[(diethylamino)methyl]-5,6,7,8-tetrahydro-1-naphthalinol [German] [ACD/IUPAC Name]
4-[(7-Chloro-4-quinoléinyl)amino]-2-[(diéthylamino)méthyl]-5,6,7,8-tétrahydro-1-naphtalénol [French] [ACD/IUPAC Name]
4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-5,6,7,8-tetrahydro-1-naphthalenol [ACD/IUPAC Name]
4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol
37025-38-0 [RN]
4-(7-Chloro-4-aminoquinolyl)-2-diethylaminomethyl-5,6,7,8-tetrahydro-1-naphthol
4-(7-Chloro-quinolin-4-ylamino)-2-diethylaminomethyl-5,6,7,8-tetrahydro-naphthalen-1-ol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 265.0±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 122.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 12.03
ACD/KOC (pH 5.5): 27.35
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 129.15
ACD/KOC (pH 7.4): 293.49
Polar Surface Area: 48 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 329.6±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 2.12E-010 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):  0.2225
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029054 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 :   9.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -15.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1561
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6035  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5972  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6583
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0088
 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):  2.83E-008 Pa (2.12E-010 mm Hg)
  Log Koa (Koawin est  ): 21.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  5.66E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.9944 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.633 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.364E+006
      Log Koc:  6.971 

 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 = 3.885 (BCF = 7669)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+014  hours   (5.227E+012 days)
    Half-Life from Model Lake : 1.368E+015  hours   (5.702E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       6.51e-008       0.721        1000       
   Water     1.26            4.32e+003    1000       
   Soil      61.5            8.64e+003    1000       
   Sediment  37.3            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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