ChemSpider 2D Image | Dimethyl 5-[(3,4-dimethylbenzoyl)amino]isophthalate | C19H19NO5

Dimethyl 5-[(3,4-dimethylbenzoyl)amino]isophthalate

  • Molecular FormulaC19H19NO5
  • Average mass341.358 Da
  • Monoisotopic mass341.126312 Da
  • ChemSpider ID582569

More details:

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

1,3-Benzenedicarboxylic acid, 5-[(3,4-dimethylbenzoyl)amino]-, dimethyl ester [ACD/Index Name]
5-[(3,4-Diméthylbenzoyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
dimethyl 5-[(3,4-dimethylbenzoyl)amino]benzene-1,3-dicarboxylate
Dimethyl 5-[(3,4-dimethylbenzoyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[(3,4-dimethylbenzoyl)amino]isophthalat [German] [ACD/IUPAC Name]
1,3-dimethyl 5-[(3,4-dimethylbenzene)amido]benzene-1,3-dicarboxylate
346699-50-1 [RN]
5-(3,4-Dimethyl-benzoylamino)-isophthalic acid dimethyl ester
AC1LDLZ2
AC1Q42XN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11657085 [DBID]
ZINC00029937 [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: 438.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 219.1±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 476.79
    ACD/KOC (pH 5.5): 2875.74
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 476.79
    ACD/KOC (pH 7.4): 2875.74
    Polar Surface Area: 82 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 276.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 7.08E-008 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):  3.527
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2529
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8815  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6437
   Biowin6 (MITI Non-Linear Model):   0.4559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8634
 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):  9.44E-006 Pa (7.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0029 E-12 cm3/molecule-sec
      Half-Life =     1.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.5
      Log Koc:  2.329 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.153  days   
  Kb Half-Life at pH 7:     121.531  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.272 (BCF = 187.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+010  hours   (7.293E+008 days)
    Half-Life from Model Lake :  1.91E+011  hours   (7.956E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       7.78e-006       36.6         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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