ChemSpider 2D Image | Dimethyl 5-{[(2-nitrophenoxy)acetyl]amino}isophthalate | C18H16N2O8

Dimethyl 5-{[(2-nitrophenoxy)acetyl]amino}isophthalate

  • Molecular FormulaC18H16N2O8
  • Average mass388.328 Da
  • Monoisotopic mass388.090668 Da
  • ChemSpider ID1125432

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[2-(2-nitrophenoxy)acetyl]amino]-, dimethyl ester [ACD/Index Name]
5-{[2-(2-Nitrophénoxy)acétyl]amino}isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-{[(2-nitrophenoxy)acetyl]amino}isophthalate [ACD/IUPAC Name]
Dimethyl-5-{[(2-nitrophenoxy)acetyl]amino}isophthalat [German] [ACD/IUPAC Name]

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

BIM-0005357.P001 [DBID]
CBMicro_005349 [DBID]
ZINC01179105 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 632.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.5±3.0 kJ/mol
Flash Point: 336.2±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.99
ACD/KOC (pH 5.5): 940.10
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.99
ACD/KOC (pH 7.4): 940.09
Polar Surface Area: 137 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 278.5±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-011  (Modified Grain method)
    Subcooled liquid VP: 2.66E-009 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):  7.115
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -14.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9480
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4863
   Biowin6 (MITI Non-Linear Model):   0.0643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2253
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  9.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0032 E-12 cm3/molecule-sec
      Half-Life =     1.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.1
      Log Koc:  2.241 

 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 = 1.388 (BCF = 24.44)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.722E+013  hours   (1.551E+012 days)
    Half-Life from Model Lake :  4.06E+014  hours   (1.692E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       1.26e-007       32.1         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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