ChemSpider 2D Image | [2-(3,3,6,6-Tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)phenoxy]acetic acid | C25H29NO5

[2-(3,3,6,6-Tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)phenoxy]acetic acid

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID1029825

More details:

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

[2-(3,3,6,6-Tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)phenoxy]acetic acid [ACD/IUPAC Name]
[2-(3,3,6,6-Tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[2-(1,2,3,4,5,6,7,8,9,10-decahydro-3,3,6,6-tetramethyl-1,8-dioxo-9-acridinyl)phenoxy]- [ACD/Index Name]
Acide [2-(3,3,6,6-tétraméthyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-décahydro-9-acridinyl)phénoxy]acétique [French] [ACD/IUPAC Name]
[2-(3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-9-yl)phenoxy]acetic acid
2-(2-(3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-9-yl)phenoxy)acetic acid
2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetic acid
2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetic acid
444927-40-6 [RN]
AC1LON70
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15604330 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 321.7±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 114.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 9.58
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 332.5±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-016  (Modified Grain method)
    Subcooled liquid VP: 1.9E-012 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):  9.639
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.839E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -15.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6048
   Biowin2 (Non-Linear Model)     :   0.0585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0501  (months      )
   Biowin4 (Primary Survey Model) :   3.3228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3857
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3095
 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):  2.53E-010 Pa (1.9E-012 mm Hg)
  Log Koa (Koawin est  ): 16.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  2.62E+003 
   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 = 218.3766 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 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    :  919.6
      Log Koc:  2.964 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.459E+014  hours   (1.025E+013 days)
    Half-Life from Model Lake : 2.682E+015  hours   (1.118E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.22e-005       0.619        1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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