1-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5,5,8-trimethyl-nona-3,7-dien-2-one

Molecular FormulaC₂₄H₃₃NO₄
Average mass399.523 Da
Monoisotopic mass399.240967 Da
ChemSpider ID4713260

- Double-bond stereo

More details:

Names and Synonyms

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

(3E)-1-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)-5,5,8-trimethyl-3,7-nonadien-2-on [German] [ACD/IUPAC Name]

(3E)-1-(4-Méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)-5,5,8-triméthyl-3,7-nonadién-2-one [French] [ACD/IUPAC Name]

(3E)-1-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5,5,8-trimethyl-3,7-nonadien-2-one [ACD/IUPAC Name]

1-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5,5,8-trimethyl-nona-3,7-dien-2-one

3,7-Nonadien-2-one, 5,5,8-trimethyl-1-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, (3E)- [ACD/Index Name]

(3E)-1-(4-METHOXY-6-METHYL-7,8-DIHYDRO-5H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL)-5,5,8-TRIMETHYLNONA-3,7-DIEN-2-ONE

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography
- Retention Index (Kovats):
  
  3012 (estimated with error: 89) NIST Spectra mainlib_300815

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

Density:	1.1±0.1 g/cm³
Boiling Point:	510.0±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	78.1±3.0 kJ/mol
Flash Point:	262.2±30.1 °C
Index of Refraction:	1.536
Molar Refractivity:	115.2±0.3 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	5.29
ACD/LogD (pH 5.5):	3.70
ACD/BCF (pH 5.5):	172.90
ACD/KOC (pH 5.5):	546.70
ACD/LogD (pH 7.4):	5.00
ACD/BCF (pH 7.4):	3475.39
ACD/KOC (pH 7.4):	10989.10
Polar Surface Area:	48 Å²
Polarizability:	45.6±0.5 10^-24cm³
Surface Tension:	38.0±3.0 dyne/cm
Molar Volume:	369.3±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.447
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.070E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -10.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.5642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5776  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3118
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5010
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 16.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  5.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 492.7559 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 499.5959 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.629 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.415 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.087502 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    38.300 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    38.222 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.021E+005
      Log Koc:  5.009 

 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 = 3.670 (BCF = 4676)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.132E+009  hours   (8.882E+007 days)
    Half-Life from Model Lake : 2.325E+010  hours   (9.689E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       6.58e-006       0.287        1000       
   Water     1.65            4.32e+003    1000       
   Soil      66.6            8.64e+003    1000       
   Sediment  31.7            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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1-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5,5,8-trimethyl-nona-3,7-dien-2-one

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