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Search term: NETHNEGFYVHWJS-WQLSENKSSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Ethyl (2Z)-(7-hydroxy-6-methoxy-3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)acetate | C16H21NO4

Ethyl (2Z)-(7-hydroxy-6-methoxy-3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)acetate

  • Molecular FormulaC16H21NO4
  • Average mass291.342 Da
  • Monoisotopic mass291.147064 Da
  • ChemSpider ID4454227
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-(7-Hydroxy-6-méthoxy-3,3-diméthyl-3,4-dihydro-1(2H)-isoquinoléinylidène)acétate d'éthyle [French] [ACD/IUPAC Name]
(7-Hydroxy-6-methoxy-3,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)acetic acid ethyl ester
Acetic acid, 2-(3,4-dihydro-7-hydroxy-6-methoxy-3,3-dimethyl-1(2H)-isoquinolinylidene)-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-(7-hydroxy-6-methoxy-3,3-dimethyl-3,4-dihydro-1(2H)-isoquinolinylidene)acetate [ACD/IUPAC Name]
Ethyl (2Z)-(7-hydroxy-6-methoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)acetate
Ethyl-(2Z)-(7-hydroxy-6-methoxy-3,3-dimethyl-3,4-dihydro-1(2H)-isochinolinyliden)acetat [German] [ACD/IUPAC Name]
(7-Hydroxy-6-methoxy-3,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)-acetic acid ethyl ester
ethyl (2Z)-(7-hydroxy-6-methoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)ethanoate
ethyl 2-(7-hydroxy-6-methoxy-3,3-dimethyl-2,3,4-trihydroisoquinolylidene)acetate

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

A2881/0121478 [DBID]
MLS000090019 [DBID]
SMR000024637 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 239.1±28.7 °C
Index of Refraction: 1.575
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.47
ACD/KOC (pH 5.5): 479.71
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.48
ACD/KOC (pH 7.4): 491.98
Polar Surface Area: 68 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 246.8±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-006 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):  3501
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9768.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.938E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0553
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5675
   Biowin6 (MITI Non-Linear Model):   0.2969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4313
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 14.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  33.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9480 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4623
      Log Koc:  3.665 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.746 (BCF = 5.566)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.295E+010  hours   (3.039E+009 days)
    Half-Life from Model Lake : 7.958E+011  hours   (3.316E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.43e-007       1.84         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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