ChemSpider 2D Image | Diethyl 5-[(4-propoxybenzoyl)amino]isophthalate | C22H25NO6

Diethyl 5-[(4-propoxybenzoyl)amino]isophthalate

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID1389982

More details:

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

1,3-Benzenedicarboxylic acid, 5-[(4-propoxybenzoyl)amino]-, diethyl ester [ACD/Index Name]
5-[(4-Propoxybenzoyl)amino]isophtalate de diéthyle [French] [ACD/IUPAC Name]
diethyl 5-[(4-propoxybenzoyl)amino]benzene-1,3-dicarboxylate
Diethyl 5-[(4-propoxybenzoyl)amino]isophthalate [ACD/IUPAC Name]
Diethyl-5-[(4-propoxybenzoyl)amino]isophthalat [German] [ACD/IUPAC Name]
438214-67-6 [RN]
5-(4-Propoxy-benzoylamino)-isophthalic acid diethyl ester

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

AK-968/41018656 [DBID]
ZINC02105541 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 486.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.9±28.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.79
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 1347.85
    ACD/KOC (pH 5.5): 6050.58
    ACD/LogD (pH 7.4): 4.42
    ACD/BCF (pH 7.4): 1347.85
    ACD/KOC (pH 7.4): 6050.56
    Polar Surface Area: 91 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 334.1±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) =  4.81
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  530.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  226.01  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.21E-011  (Modified Grain method)
        Subcooled liquid VP: 4.59E-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):  0.2404
           log Kow used: 4.81 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.58528 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.32E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.018E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.81  (KowWin est)
      Log Kaw used:  -12.419  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.229
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2478
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4845  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0119  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7895
       Biowin6 (MITI Non-Linear Model):   0.6709
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0128
     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):  6.12E-007 Pa (4.59E-009 mm Hg)
      Log Koa (Koawin est  ): 17.229
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.9 
           Octanol/air (Koa) model:  4.16E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.0045 E-12 cm3/molecule-sec
          Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.775 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  656.6
          Log Koc:  2.817 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.640E-001  L/mol-sec
      Kb Half-Life at pH 8:      10.500  days   
      Kb Half-Life at pH 7:     104.996  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.004 (BCF = 1010)
           log Kow used: 4.81 (estimated)
     Volatilization from Water:
        Henry LC:  9.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.256E+011  hours   (5.231E+009 days)
        Half-Life from Model Lake :  1.37E+012  hours   (5.707E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              70.78  percent
        Total biodegradation:        0.63  percent
        Total sludge adsorption:    70.15  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       1.73e-005       7.55         1000       
       Water     8.98            900          1000       
       Soil      77.5            1.8e+003     1000       
       Sediment  13.5            8.1e+003     0          
         Persistence Time: 2.12e+003 hr

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