ChemSpider 2D Image | Dimethyl 5-{[(4-sec-butylphenoxy)acetyl]amino}isophthalate | C22H25NO6

Dimethyl 5-{[(4-sec-butylphenoxy)acetyl]amino}isophthalate

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID2229737

More details:






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

1,3-Benzenedicarboxylic acid, 5-[[2-[4-(1-methylpropyl)phenoxy]acetyl]amino]-, dimethyl ester [ACD/Index Name]
5-{[2-(4-sec-Butylphénoxy)acétyl]amino}isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-{[(4-sec-butylphenoxy)acetyl]amino}isophthalate [ACD/IUPAC Name]
Dimethyl-5-{[(4-sec-butylphenoxy)acetyl]amino}isophthalat [German] [ACD/IUPAC Name]
1,3-benzenedicarboxylic acid, 5-[[[4-(1-methylpropyl)phenoxy]acetyl]amino]-, dimethyl ester
5-[2-(4-sec-Butyl-phenoxy)-acetylamino]-isophthalic acid dimethyl ester
708223-72-7 [RN]
AC1MG84I
AGN-PC-0JZFQP
AKOS000459348
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42251581 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 585.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.1±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1608.93
    ACD/KOC (pH 5.5): 6868.09
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1608.91
    ACD/KOC (pH 7.4): 6868.04
    Polar Surface Area: 91 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 333.3±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) =  4.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  523.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  219.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.76E-011  (Modified Grain method)
        Subcooled liquid VP: 6.93E-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):  0.2265
           log Kow used: 4.84 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.4964 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.03E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.337E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.84  (KowWin est)
      Log Kaw used:  -12.081  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.921
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3025
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4097  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9434  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6814
       Biowin6 (MITI Non-Linear Model):   0.5337
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2258
     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):  9.24E-007 Pa (6.93E-009 mm Hg)
      Log Koa (Koawin est  ): 16.921
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.25 
           Octanol/air (Koa) model:  2.05E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  35.0626 E-12 cm3/molecule-sec
          Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.661 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1411
          Log Koc:  3.150 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.289E-001  L/mol-sec
      Kb Half-Life at pH 8:      12.755  days   
      Kb Half-Life at pH 7:     127.552  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.028 (BCF = 1066)
           log Kow used: 4.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.764E+010  hours   (2.402E+009 days)
        Half-Life from Model Lake : 6.288E+011  hours   (2.62E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              72.00  percent
        Total biodegradation:        0.64  percent
        Total sludge adsorption:    71.36  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       2.41e-005       7.32         1000       
       Water     8.86            900          1000       
       Soil      76.9            1.8e+003     1000       
       Sediment  14.3            8.1e+003     0          
         Persistence Time: 2.14e+003 hr
    
    
    
    
                        

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