ChemSpider 2D Image | 4-Methoxy-6,6-dimethyl-5-(6-methyl-2-oxo-5-hepten-1-yl)-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium | C21H30NO4

4-Methoxy-6,6-dimethyl-5-(6-methyl-2-oxo-5-hepten-1-yl)-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

  • Molecular FormulaC21H30NO4
  • Average mass360.467 Da
  • Monoisotopic mass360.216949 Da
  • ChemSpider ID3059120

  • Charge - Charge

More details:

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

1,3-Dioxolo[4,5-g]isoquinolinium, 5,6,7,8-tetrahydro-4-methoxy-6,6-dimethyl-5-(6-methyl-2-oxo-5-hepten-1-yl)- [ACD/Index Name]
4-Methoxy-6,6-dimethyl-5-(6-methyl-2-oxo-5-hepten-1-yl)-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-6-ium [German] [ACD/IUPAC Name]
4-Méthoxy-6,6-diméthyl-5-(6-méthyl-2-oxo-5-heptén-1-yl)-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-6-ium [French] [ACD/IUPAC Name]
4-Methoxy-6,6-dimethyl-5-(6-methyl-2-oxo-5-hepten-1-yl)-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.96
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.96
Polar Surface Area: 45 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  748.5
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -17.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0332
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1309  (months      )
   Biowin4 (Primary Survey Model) :   3.4683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4726
   Biowin6 (MITI Non-Linear Model):   0.3364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2770
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 18.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  1.39E+006 
   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 = 380.2815 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.251 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   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    :  1.409E+004
      Log Koc:  4.149 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+016  hours   (1.075E+015 days)
    Half-Life from Model Lake : 2.814E+017  hours   (1.172E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.37e-009       0.328        1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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