ChemSpider 2D Image | 2,2,4-trimethyl-1H-quinolin-6-yl 2-(2-chlorophenoxy)acetate | C20H20ClNO3

2,2,4-trimethyl-1H-quinolin-6-yl 2-(2-chlorophenoxy)acetate

  • Molecular FormulaC20H20ClNO3
  • Average mass357.831 Da
  • Monoisotopic mass357.113159 Da
  • ChemSpider ID1482653

More details:

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

(2-Chlorophénoxy)acétate de 2,2,4-triméthyl-1,2-dihydro-6-quinoléinyle [French] [ACD/IUPAC Name]
(2-Chloro-phenoxy)-acetic acid 2,2,4-trimethyl-1,2-dihydro-quinolin-6-yl ester
2,2,4-Trimethyl-1,2-dihydro-6-chinolinyl-(2-chlorphenoxy)acetat [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl (2-chlorophenoxy)acetate [ACD/IUPAC Name]
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (2-chlorophenoxy)acetate
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl 2-(2-chlorophenoxy)acetate
2,2,4-trimethyl-1H-quinolin-6-yl 2-(2-chlorophenoxy)acetate
Acetic acid, 2-(2-chlorophenoxy)-, 1,2-dihydro-2,2,4-trimethyl-6-quinolinyl ester [ACD/Index Name]
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(2-chlorophenoxy)acetate
330439-89-9 [RN]

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

BAS 00416422 [DBID]
BIM-0020747.P001 [DBID]
CBMicro_020502 [DBID]
EU-0044905 [DBID]
ZINC02317000 [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: 511.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 5012.96
    ACD/KOC (pH 5.5): 15472.02
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5035.99
    ACD/KOC (pH 7.4): 15543.11
    Polar Surface Area: 48 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 300.0±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.46E-007 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):  0.4549
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -7.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2832
   Biowin2 (Non-Linear Model)     :   0.1993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9368  (months      )
   Biowin4 (Primary Survey Model) :   3.2104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2170
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7826
 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):  7.28E-005 Pa (5.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  0.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.8731 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 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): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.161E+004
      Log Koc:  4.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.248E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.529  days   
  Kb Half-Life at pH 7:      15.286  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.985 (BCF = 965.5)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+006  hours   (5.481E+004 days)
    Half-Life from Model Lake : 1.435E+007  hours   (5.979E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0073          1.02         1000       
   Water     7.95            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  15.2            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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