Found 1350 results

Search term: MF = 'C_{27}H_{33}NO_{5}'
ChemSpider 2D Image | 5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-methoxybenzoic acid | C27H33NO5

5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-methoxybenzoic acid

  • Molecular FormulaC27H33NO5
  • Average mass451.555 Da
  • Monoisotopic mass451.235870 Da
  • ChemSpider ID867684

More details:

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

5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-methoxybenzoesäure [German] [ACD/IUPAC Name]
5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-9-acridinyl)-2-methoxybenzoic acid [ACD/IUPAC Name]
Acide 5-(10-éthyl-3,3,6,6-tétraméthyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-décahydro-9-acridinyl)-2-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-(10-ethyl-1,2,3,4,5,6,7,8,9,10-decahydro-3,3,6,6-tetramethyl-1,8-dioxo-9-acridinyl)-2-methoxy- [ACD/Index Name]
5-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-9-yl)-2-methoxybenzoic acid
5-(10-Ethyl-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydro-acridin-9-yl)-2-methoxy-benzoic acid
5-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)-2-methoxybenzoic acid
664353-64-4 [RN]

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

AH-487/41457424 [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: 615.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 326.1±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 124.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 49.86
    ACD/KOC (pH 5.5): 211.98
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 1.79
    ACD/KOC (pH 7.4): 7.60
    Polar Surface Area: 84 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 53.7±5.0 dyne/cm
    Molar Volume: 363.1±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.04305
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27727 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 :   5.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.755E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -15.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3365
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5733  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3725
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5466
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 20.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  2.19E+008 
   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 = 210.4910 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  2116
      Log Koc:  3.325 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.279E+014  hours   (9.495E+012 days)
    Half-Life from Model Lake : 2.486E+015  hours   (1.036E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       8.29e-008       0.631        1000       
   Water     2.35            4.32e+003    1000       
   Soil      75.9            8.64e+003    1000       
   Sediment  21.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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