ChemSpider 2D Image | 2-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)ethanone | C28H39NO4

2-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)ethanone

  • Molecular FormulaC28H39NO4
  • Average mass453.614 Da
  • Monoisotopic mass453.287903 Da
  • ChemSpider ID2715047

More details:

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

2-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)-1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)-1-(2,3,8,8-tétraméthyl-1,2,3,4,5,6,7,8-octahydro-2-naphtalényl)éthanone [French] [ACD/IUPAC Name]
2-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)ethanone [ACD/IUPAC Name]
Ethanone, 1-(1,2,3,4,5,6,7,8-octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)-2-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)- [ACD/Index Name]
1005116-66-4 [RN]
2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 129.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.21
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 996.30
ACD/KOC (pH 5.5): 1869.64
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 21295.07
ACD/KOC (pH 7.4): 39962.02
Polar Surface Area: 48 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 388.2±5.0 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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-010  (Modified Grain method)
    Subcooled liquid VP: 2.02E-008 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):  0.4022
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.841E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -10.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0641
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2932  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6507  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0649
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6366
 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):  2.69E-006 Pa (2.02E-008 mm Hg)
  Log Koa (Koawin est  ): 15.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  1.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.4453 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.266 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.938E+004
      Log Koc:  4.694 

 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 = 3.400 (BCF = 2513)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+009  hours   (7.917E+007 days)
    Half-Life from Model Lake : 2.073E+010  hours   (8.637E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       5.31e-005       0.351        1000       
   Water     2.34            4.32e+003    1000       
   Soil      75.2            8.64e+003    1000       
   Sediment  22.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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