ChemSpider 2D Image | Dimethyl 5-{[3-(dimethylamino)benzoyl]amino}isophthalate | C19H20N2O5

Dimethyl 5-{[3-(dimethylamino)benzoyl]amino}isophthalate

  • Molecular FormulaC19H20N2O5
  • Average mass356.372 Da
  • Monoisotopic mass356.137207 Da
  • ChemSpider ID1141253

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[3-(dimethylamino)benzoyl]amino]-, dimethyl ester [ACD/Index Name]
5-{[3-(Diméthylamino)benzoyl]amino}isophtalate de diméthyle [French] [ACD/IUPAC Name]
dimethyl 5-{[3-(dimethylamino)benzoyl]amino}benzene-1,3-dicarboxylate
Dimethyl 5-{[3-(dimethylamino)benzoyl]amino}isophthalate [ACD/IUPAC Name]
Dimethyl-5-{[3-(dimethylamino)benzoyl]amino}isophthalat [German] [ACD/IUPAC Name]
5-(3-Dimethylamino-benzoylamino)-isophthalic acid dimethyl ester
5739-65-1 [RN]
dimethyl 5-({[3-(dimethylamino)phenyl]carbonyl}amino)benzene-1,3-dicarboxylate
MFCD01196290
ST50697555

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

BIM-0049218.P001 [DBID]
CBMicro_049150 [DBID]
ZINC01206752 [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: 458.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.2±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.55
ACD/KOC (pH 5.5): 1490.62
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 194.48
ACD/KOC (pH 7.4): 1513.44
Polar Surface Area: 85 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 282.1±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-010  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  17.38
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9311
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4403
   Biowin6 (MITI Non-Linear Model):   0.1295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4492
 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):  4.91E-006 Pa (3.68E-008 mm Hg)
  Log Koa (Koawin est  ): 16.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.611 
       Octanol/air (Koa) model:  6.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.4557 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222.2
      Log Koc:  2.347 

 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 = 1.566 (BCF = 36.84)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.371E+012  hours   (5.714E+010 days)
    Half-Life from Model Lake : 1.496E+013  hours   (6.233E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       2.09e-007       1.61         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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