ChemSpider 2D Image | 2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 1-naphthylacetate | C24H23NO2

2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 1-naphthylacetate

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID936864

More details:






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

1-Naphthaleneacetic acid, 1,2-dihydro-2,2,4-trimethyl-6-quinolinyl ester [ACD/Index Name]
1-Naphtylacétate de 2,2,4-triméthyl-1,2-dihydro-6-quinoléinyle [French] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydro-6-chinolinyl-1-naphthylacetat [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl 1-naphthylacetate [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl 1-naphthylacetate
Naphthalen-1-yl-acetic acid 2,2,4-trimethyl-1,2-dihydro-quinolin-6-yl ester
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-naphthalen-1-ylacetate
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl naphthalen-1-ylacetate
2,2,4-trimethyl-6-1,2-dihydroquinolyl 2-naphthylacetate
328286-54-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00721908 [DBID]
BIM-0028108.P001 [DBID]
CBMicro_027866 [DBID]
EU-0011586 [DBID]
ZINC00822812 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 548.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.8±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11862.65
ACD/KOC (pH 5.5): 28648.46
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 11937.51
ACD/KOC (pH 7.4): 28829.27
Polar Surface Area: 38 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 314.4±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  0.06427
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.654E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3885
   Biowin2 (Non-Linear Model)     :   0.2610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1275  (months      )
   Biowin4 (Primary Survey Model) :   3.2306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0637
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9924
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 13.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9452 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.897E+005
      Log Koc:  5.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.528E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.731  days   
  Kb Half-Life at pH 7:     317.309  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.753 (BCF = 5664)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.791E+006  hours   (1.58E+005 days)
    Half-Life from Model Lake : 4.136E+007  hours   (1.723E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00746         0.916        1000       
   Water     3.53            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  49.9            1.3e+004     0          
     Persistence Time: 3.87e+003 hr




                    

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