ChemSpider 2D Image | Dimethyl 5-{[(4-cyclohexylphenoxy)acetyl]amino}isophthalate | C24H27NO6

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

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID2251039

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[2-(4-cyclohexylphenoxy)acetyl]amino]-, dimethyl ester [ACD/Index Name]
5-{[2-(4-Cyclohexylphénoxy)acétyl]amino}isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-{[(4-cyclohexylphenoxy)acetyl]amino}isophthalate [ACD/IUPAC Name]
Dimethyl-5-{[(4-cyclohexylphenoxy)acetyl]amino}isophthalat [German] [ACD/IUPAC Name]
1,3-benzenedicarboxylic acid, 5-[[(4-cyclohexylphenoxy)acetyl]amino]-, dimethyl ester
5-[2-(4-Cyclohexyl-phenoxy)-acetylamino]-isophthalic acid dimethyl ester
902255-57-6 [RN]
dimethyl 5-(2-(4-cyclohexylphenoxy)acetamido)isophthalate
dimethyl 5-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
dimethyl 5-{[(4-cyclohexylphenoxy)acetyl]amino}benzene-1,3-dicarboxylate

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

ZINC04869894 [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: 630.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 335.0±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 116.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.28
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2976.76
    ACD/KOC (pH 5.5): 10668.45
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2976.74
    ACD/KOC (pH 7.4): 10668.37
    Polar Surface Area: 91 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 347.9±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-012  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  0.02819
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.043E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2901
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3521  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6523
   Biowin6 (MITI Non-Linear Model):   0.5244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6927
 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):  1.15E-007 Pa (8.59E-010 mm Hg)
  Log Koa (Koawin est  ): 17.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  1.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1933 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5587
      Log Koc:  3.747 

 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 = 3.698 (BCF = 4984)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.692E+010  hours   (3.205E+009 days)
    Half-Life from Model Lake : 8.392E+011  hours   (3.497E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.000117        6.23         1000       
   Water     4.4             900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  41.2            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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