ChemSpider 2D Image | 3-[(2,4-Dimethoxyphenyl)carbamoyl]-5-[(2,5-dimethoxyphenyl)carbamoyl]phenyl acetate | C26H26N2O8

3-[(2,4-Dimethoxyphenyl)carbamoyl]-5-[(2,5-dimethoxyphenyl)carbamoyl]phenyl acetate

  • Molecular FormulaC26H26N2O8
  • Average mass494.493 Da
  • Monoisotopic mass494.168915 Da
  • ChemSpider ID1060139

More details:

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

1,3-Benzenedicarboxamide, 5-(acetyloxy)-N1-(2,4-dimethoxyphenyl)-N3-(2,5-dimethoxyphenyl)- [ACD/Index Name]
3-[(2,4-Dimethoxyphenyl)carbamoyl]-5-[(2,5-dimethoxyphenyl)carbamoyl]phenyl acetate [ACD/IUPAC Name]
3-[(2,4-Dimethoxyphenyl)carbamoyl]-5-[(2,5-dimethoxyphenyl)carbamoyl]phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-[(2,4-diméthoxyphényl)carbamoyl]-5-[(2,5-diméthoxyphényl)carbamoyl]phényle [French] [ACD/IUPAC Name]
[3-[(2,4-dimethoxyphenyl)carbamoyl]-5-[(2,5-dimethoxyphenyl)carbamoyl]phenyl] acetate
1,3-benzenedicarboxamide, 5-(acetyloxy)-N-(2,4-dimethoxyphenyl)-N'-(2,5-dimethoxyphenyl)-
3-((2,4-dimethoxyphenyl)carbamoyl)-5-((2,5-dimethoxyphenyl)carbamoyl)phenyl acetate
3-{[(2,4-dimethoxyphenyl)amino]carbonyl}-5-{[(2,5-dimethoxyphenyl)amino]carbonyl}phenyl acetate
713491-34-0 [RN]
Acetic acid 3-(2,5-dimethoxy-phenylcarbamoyl)-5-(2,4-dimethoxy-phenylcarbamoyl)-phenyl ester

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.3±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 133.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 248.27
    ACD/KOC (pH 5.5): 1802.59
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 248.26
    ACD/KOC (pH 7.4): 1802.50
    Polar Surface Area: 121 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 380.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-017  (Modified Grain method)
    Subcooled liquid VP: 6.83E-014 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):  10.26
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0097042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.537E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -17.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6342
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9057  (months      )
   Biowin4 (Primary Survey Model) :   4.0826  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6949
   Biowin6 (MITI Non-Linear Model):   0.2567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6725
 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):  9.11E-012 Pa (6.83E-014 mm Hg)
  Log Koa (Koawin est  ): 19.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+005 
       Octanol/air (Koa) model:  1.47E+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 = 203.3606 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 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    :  1.08E+004
      Log Koc:  4.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.908E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.634  days   
  Kb Half-Life at pH 7:      16.345  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.994 (BCF = 9.87)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.012E+016  hours   (8.385E+014 days)
    Half-Life from Model Lake : 2.195E+017  hours   (9.147E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       1.35e-005       1.26         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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