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Search term: DEVJSONDEFEPRW (Found by InChIKey (skeleton match))

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
    
    
    
    
                        

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