ChemSpider 2D Image | Dihydroethoxyquin | C14H21NO

Dihydroethoxyquin

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID77594

More details:






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

16489-90-0 [RN]
240-546-9 [EINECS]
6-ethoxy-1,2,3,4-tetrahydro-2,2,4-trimethylquinoline
6-ETHOXY-1,2,3,4-TETRAHYDRO-2,2,4-TRIMETHYL-QUINOLINE
6-Ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
6-Éthoxy-2,2,4-triméthyl-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
6-Ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
6-Ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydro-quinoline
Dihydroethoxyquin
Quinoline, 6-ethoxy-1,2,3,4-tetrahydro-2,2,4-trimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006694 [DBID]
U6ZL4JO667 [DBID]
ChemDiv2_002483 [DBID]
ZERO/001981 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 295.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 128.7±17.1 °C
Index of Refraction: 1.492
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 134.43
ACD/KOC (pH 5.5): 717.82
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 692.60
ACD/KOC (pH 7.4): 3698.34
Polar Surface Area: 21 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 231.2±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000278  (Modified Grain method)
    Subcooled liquid VP: 0.00135 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):  1476
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3582.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.436E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -3.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2657
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2638
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1715
 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):  0.18 Pa (0.00135 mm Hg)
  Log Koa (Koawin est  ): 6.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  6.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000602 
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  4.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.6170 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.703 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.187500 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.302 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.4
      Log Koc:  2.890 

 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 = 1.445 (BCF = 27.88)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      142.5  hours   (5.938 days)
    Half-Life from Model Lake :       1679  hours   (69.95 days)

 Removal In Wastewater Treatment:
    Total removal:               4.58  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.13  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0386          0.738        1000       
   Water     20.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.297           8.1e+003     0          
     Persistence Time: 966 hr




                    

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