ChemSpider 2D Image | Dimethyl 5-[(2-ethylbutanoyl)amino]isophthalate | C16H21NO5

Dimethyl 5-[(2-ethylbutanoyl)amino]isophthalate

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID776095

More details:

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

1,3-Benzenedicarboxylic acid, 5-[(2-ethyl-1-oxobutyl)amino]-, dimethyl ester [ACD/Index Name]
5-[(2-Éthylbutanoyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(2-ethylbutanoyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[(2-ethylbutanoyl)amino]isophthalat [German] [ACD/IUPAC Name]
5-(2-Ethyl-butyrylamino)-isophthalic acid dimethyl ester
545363-59-5 [RN]
AC1LHISX
AGN-PC-0JXM6M
CHEMBL1520466
dimethyl 5-(2-ethylbutanamido)isophthalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/41845226 [DBID]
MLS000063093 [DBID]
SMR000072082 [DBID]
ZINC00461728 [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: 474.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.5±25.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 82.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 134.29
    ACD/KOC (pH 5.5): 1161.07
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 134.29
    ACD/KOC (pH 7.4): 1161.07
    Polar Surface Area: 82 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 264.7±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-006 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):  27.29
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  452.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -10.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1597
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7462  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6863
   Biowin6 (MITI Non-Linear Model):   0.6521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1065
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 13.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  8.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8636 E-12 cm3/molecule-sec
      Half-Life =     0.985 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.26
      Log Koc:  1.979 

 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 = 1.653 (BCF = 45.01)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+009  hours   (5.373E+007 days)
    Half-Life from Model Lake : 1.407E+010  hours   (5.861E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       9.48e-006       23.6         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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