ChemSpider 2D Image | 9-[4-(Allyloxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C30H39NO5

9-[4-(Allyloxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione

  • Molecular FormulaC30H39NO5
  • Average mass493.634 Da
  • Monoisotopic mass493.282837 Da
  • ChemSpider ID1376384

More details:

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

1,8(2H,5H)-Acridinedione, 3,4,6,7,9,10-hexahydro-10-(2-methoxyethyl)-9-[3-methoxy-4-(2-propen-1-yloxy)phenyl]-3,3,6,6-tetramethyl- [ACD/Index Name]
9-[4-(Allyloxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]
9-[4-(Allyloxy)-3-methoxyphenyl]-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
9-[4-(Allyloxy)-3-méthoxyphényl]-10-(2-méthoxyéthyl)-3,3,6,6-tétraméthyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
10-(2-methoxyethyl)-9-(3-methoxy-4-prop-2-enoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
428844-23-9 [RN]
AC1LWSE9
AGN-PC-0K8PYZ
AKOS000594367
BSMMGGFTQYVKLG-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/40686362 [DBID]
BAS 03090937 [DBID]
ZINC02077120 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 613.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.7±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 139.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2378.58
    ACD/KOC (pH 5.5): 9085.79
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2378.61
    ACD/KOC (pH 7.4): 9085.89
    Polar Surface Area: 65 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 46.9±5.0 dyne/cm
    Molar Volume: 424.6±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.01889
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.645E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -13.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0758
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1845  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5722  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1844
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0600
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 19.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  6.25E+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 = 305.9029 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.175 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.243750 E-17 cm3/molecule-sec
      Half-Life =     0.052 Days (at 7E11 mol/cm3)
      Half-Life =      1.236 Hrs
   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    :  1.083E+004
      Log Koc:  4.035 

 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 = 3.465 (BCF = 2918)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.267E+012  hours   (2.194E+011 days)
    Half-Life from Model Lake : 5.745E+013  hours   (2.394E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       1.63e-006       0.5          1000       
   Water     2.14            4.32e+003    1000       
   Soil      73.1            8.64e+003    1000       
   Sediment  24.7            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

    Click to predict properties on the Chemicalize site


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