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Search term: MF = 'C_{21}H_{21}NO_{7}'
ChemSpider 2D Image | 5-[(4-{[2-(3-Methoxyphenyl)-2-oxoethoxy]carbonyl}phenyl)amino]-5-oxopentanoic acid | C21H21NO7

5-[(4-{[2-(3-Methoxyphenyl)-2-oxoethoxy]carbonyl}phenyl)amino]-5-oxopentanoic acid

  • Molecular FormulaC21H21NO7
  • Average mass399.394 Da
  • Monoisotopic mass399.131805 Da
  • ChemSpider ID1026047

More details:

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

5-[(4-{[2-(3-Methoxyphenyl)-2-oxoethoxy]carbonyl}phenyl)amino]-5-oxopentanoic acid [ACD/IUPAC Name]
5-[(4-{[2-(3-Methoxyphenyl)-2-oxoethoxy]carbonyl}phenyl)amino]-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-[(4-{[2-(3-méthoxyphényl)-2-oxoéthoxy]carbonyl}phényl)amino]-5-oxopentanoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-carboxy-1-oxobutyl)amino]-, 1-[2-(3-methoxyphenyl)-2-oxoethyl] ester [ACD/Index Name]
4-(4-Carboxy-butyrylamino)-benzoic acid 2-(3-methoxy-phenyl)-2-oxo-ethyl ester
4-[(4-{[2-(3-METHOXYPHENYL)-2-OXOETHOXY]CARBONYL}PHENYL)CARBAMOYL]BUTANOIC ACID
5-((4-((2-(3-methoxyphenyl)-2-oxoethoxy)carbonyl)phenyl)amino)-5-oxopentanoic acid
5-(4-{[2-(3-methoxyphenyl)-2-oxoethoxy]carbonyl}anilino)-5-oxopentanoic acid
774557-97-0 [RN]
QUEVJUCOKCXLAK-UHFFFAOYSA-N

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

AK-918/42829290 [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: 709.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.0±3.0 kJ/mol
    Flash Point: 383.0±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 6.18
    ACD/KOC (pH 5.5): 68.25
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.07
    Polar Surface Area: 119 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 304.5±3.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.14E-011 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):  23.14
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.679E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -17.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1532
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6865  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1464  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7522
   Biowin6 (MITI Non-Linear Model):   0.5785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3261
 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):  8.19E-009 Pa (6.14E-011 mm Hg)
  Log Koa (Koawin est  ): 20.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  6.38E+007 
   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 =  21.7519 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  29.29
      Log Koc:  1.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.021E+016  hours   (1.675E+015 days)
    Half-Life from Model Lake : 4.386E+017  hours   (1.828E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       6.25e-009       11.8         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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