ChemSpider 2D Image | MFCD00368161 | C21H25NO4

MFCD00368161

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID2107169

More details:






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

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-, ethyl ester [ACD/Index Name]
4-(4-Hydroxyphényl)-2,7,7-triméthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Ethyl-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
MFCD00368161
292852-47-2 [RN]
4(4-HO-PH)2,7,7-TRI-ME-5-OXO-1,4,5,6,7,8-6H-QUINOLINE-3-CARBOXYLIC ACID ET ESTER
ethyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
ethyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00364514 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 271.6±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 98.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 287.70
    ACD/KOC (pH 5.5): 2003.07
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.39
    ACD/KOC (pH 7.4): 1993.98
    Polar Surface Area: 76 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 51.2±5.0 dyne/cm
    Molar Volume: 289.5±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) =  3.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  485.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
        Subcooled liquid VP: 8.75E-009 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):  179.5
           log Kow used: 3.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  642.92 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Phenols
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.762E-013 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)         :   0.8997
       Biowin2 (Non-Linear Model)     :   0.9213
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3253  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3949
       Biowin6 (MITI Non-Linear Model):   0.1062
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4556
     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):  1.17E-006 Pa (8.75E-009 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.57 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 191.8278 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.669 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
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.099E+004
          Log Koc:  4.322 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
      Kb Half-Life at pH 8:      11.238  years  
      Kb Half-Life at pH 7:     112.381  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.089 (BCF = 122.7)
           log Kow used: 3.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.76E-013 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 3.997E+009  hours   (1.665E+008 days)
        Half-Life from Model Lake :  4.36E+010  hours   (1.817E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.06  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    15.85  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       0.00028         0.778        1000       
       Water     11.5            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  1.11            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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