ChemSpider 2D Image | (5E)-1-[(5R)-4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-5,9-undecadien-2-one | C25H35NO4

(5E)-1-[(5R)-4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-5,9-undecadien-2-one

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID4614631

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5E)-1-[(5R)-4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl]-6,10-dimethyl-5,9-undecadien-2-on [German] [ACD/IUPAC Name]
(5E)-1-[(5R)-4-Méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl]-6,10-diméthyl-5,9-undécadién-2-one [French] [ACD/IUPAC Name]
(5E)-1-[(5R)-4-Methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,10-dimethyl-5,9-undecadien-2-one [ACD/IUPAC Name]
5,9-Undecadien-2-one, 6,10-dimethyl-1-[(5R)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (5E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.5±30.1 °C
Index of Refraction: 1.533
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 348.77
ACD/KOC (pH 5.5): 873.27
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 7643.59
ACD/KOC (pH 7.4): 19138.25
Polar Surface Area: 48 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 385.6±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  0.1768
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -10.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.8560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7588  (months      )
   Biowin4 (Primary Survey Model) :   3.1037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3441
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9357
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 16.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  4.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 534.3503 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.412 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.367E+005
      Log Koc:  5.374 

 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 = 3.955 (BCF = 9008)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.395E+008  hours   (3.081E+007 days)
    Half-Life from Model Lake : 8.068E+009  hours   (3.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.000127        0.192        1000       
   Water     2.31            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  48.8            1.3e+004     0          
     Persistence Time: 5.2e+003 hr

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