Found 366 results

Search term: MF = 'C_{26}H_{30}ClNO_{5}'

ChemSpider 2D Image | [9-(3-Chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl]acetic acid | C26H30ClNO5

[9-(3-Chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl]acetic acid

  • Molecular FormulaC26H30ClNO5
  • Average mass471.973 Da
  • Monoisotopic mass471.181244 Da
  • ChemSpider ID867262

More details:






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

[9-(3-Chlor-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl]essigsäure [German] [ACD/IUPAC Name]
[9-(3-Chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl]acetic acid [ACD/IUPAC Name]
[9-(3-Chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydroacridin-10(1H)-yl]acetic acid
10(1H)-Acridineacetic acid, 9-(3-chloro-4-methoxyphenyl)-2,3,4,5,6,7,8,9-octahydro-3,3,6,6-tetramethyl-1,8-dioxo- [ACD/Index Name]
Acide [9-(3-chloro-4-méthoxyphényl)-3,3,6,6-tétraméthyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl]acétique [French] [ACD/IUPAC Name]
(9-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl)acetic acid
2-(9-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8-octahydroacridin-10(9H)-yl)acetic acid
501354-69-4 [RN]
MIZDDLFOFINVLP-UHFFFAOYSA-N

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

AN-988/40787455 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 636.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 338.9±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 124.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 113.50
    ACD/KOC (pH 5.5): 426.74
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 1.94
    ACD/KOC (pH 7.4): 7.28
    Polar Surface Area: 84 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 358.2±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) =  3.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  673.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  332.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.74E-016  (Modified Grain method)
        Subcooled liquid VP: 8.31E-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):  0.01883
           log Kow used: 3.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.008232 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 :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.037E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Can Not Estimate (can not calculate HenryLC)
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0402
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4572  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7563  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1217
       Biowin6 (MITI Non-Linear Model):   0.0058
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9481
     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):  1.11E-010 Pa (8.31E-013 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.71E+004 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 206.8497 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.621 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
          Half-Life =     0.077 Days (at 7E11 mol/cm3)
          Half-Life =      1.860 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    :  3261
          Log Koc:  3.513 
    
     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: 3.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.04E-015 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 1.408E+011  hours   (5.865E+009 days)
        Half-Life from Model Lake : 1.535E+012  hours   (6.398E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.19  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.05  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       0.00764         0.744        1000       
       Water     8.44            4.32e+003    1000       
       Soil      91.2            8.64e+003    1000       
       Sediment  0.351           3.89e+004    0          
         Persistence Time: 4.11e+003 hr
    
    
    
    
                        

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