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ChemSpider 2D Image | Dimethyl 5-[(ethoxycarbonyl)amino]isophthalate | C13H15NO6

Dimethyl 5-[(ethoxycarbonyl)amino]isophthalate

  • Molecular FormulaC13H15NO6
  • Average mass281.261 Da
  • Monoisotopic mass281.089935 Da
  • ChemSpider ID1770041

More details:

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

1,3-Benzenedicarboxylic acid, 5-[(ethoxycarbonyl)amino]-, dimethyl ester [ACD/Index Name]
5-[(Éthoxycarbonyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(ethoxycarbonyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[(ethoxycarbonyl)amino]isophthalat [German] [ACD/IUPAC Name]
5-Ethoxycarbonylamino-isophthalic acid dimethyl ester
dimethyl 5-(ethoxycarbonylamino)benzene-1,3-dicarboxylate
dimethyl 5-[(ethoxycarbonyl)amino]benzene-1,3-dicarboxylate
methyl 5-(ethoxycarbonylamino)-3-(methoxycarbonyl)benzoate
MFCD01341359

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

MLS000098995 [DBID]
SMR000062979 [DBID]
ZINC03252589 [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: 363.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.8±25.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.33
    ACD/KOC (pH 5.5): 558.71
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.33
    ACD/KOC (pH 7.4): 558.71
    Polar Surface Area: 91 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 221.2±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  168.3
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0415
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8113  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5947
   Biowin6 (MITI Non-Linear Model):   0.6377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6808
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1725 E-12 cm3/molecule-sec
      Half-Life =     1.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.23
      Log Koc:  1.261 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.289E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.046  days   
  Kb Half-Life at pH 7:     350.462  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.077 (BCF = 11.95)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.183E+008  hours   (3.409E+007 days)
    Half-Life from Model Lake : 8.927E+009  hours   (3.719E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       2.23e-005       35.8         1000       
   Water     19.9            360          1000       
   Soil      80              720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 739 hr

    Click to predict properties on the Chemicalize site


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