ChemSpider 2D Image | 4-[(3E)-3-(Hydroxyimino)-4-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)butyl]-2-methoxyphenol | C23H28N2O6

4-[(3E)-3-(Hydroxyimino)-4-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)butyl]-2-methoxyphenol

  • Molecular FormulaC23H28N2O6
  • Average mass428.478 Da
  • Monoisotopic mass428.194733 Da
  • ChemSpider ID7912593

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, oxime, (2E)- [ACD/Index Name]
4-[(3E)-3-(Hydroxyimino)-4-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)butyl]-2-methoxyphenol [German] [ACD/IUPAC Name]
4-[(3E)-3-(Hydroxyimino)-4-(4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)butyl]-2-méthoxyphénol [French] [ACD/IUPAC Name]
4-[(3E)-3-(Hydroxyimino)-4-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)butyl]-2-methoxyphenol [ACD/IUPAC Name]
376375-61-0 [RN]
4-[(3E)-3-HYDROXYIMINO-4-(4-METHOXY-6-METHYL-7,8-DIHYDRO-5H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL)BUTYL]-2-METHOXYPHENOL

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 614.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 325.2±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 112.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 4.18
    ACD/KOC (pH 5.5): 35.69
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 98.51
    ACD/KOC (pH 7.4): 841.26
    Polar Surface Area: 93 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 321.9±7.0 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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-015  (Modified Grain method)
    Subcooled liquid VP: 9.46E-013 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):  0.3336
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.169E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -18.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0911
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6717  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2489
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4650
 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):  1.26E-010 Pa (9.46E-013 mm Hg)
  Log Koa (Koawin est  ): 22.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+004 
       Octanol/air (Koa) model:  1.77E+010 
   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 = 309.2512 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.902 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.261E+006
      Log Koc:  6.967 

 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 = 2.713 (BCF = 516.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+017  hours   (5.519E+015 days)
    Half-Life from Model Lake : 1.445E+018  hours   (6.021E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       2.29e-008       0.83         1000       
   Water     3.65            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  4.68            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

    Click to predict properties on the Chemicalize site


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