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Search term: MF = 'C_{16}H_{14}N_{2}O_{8}'
ChemSpider 2D Image | Dimethyl 2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl](hydroxy)amino}-2-butenedioate | C16H14N2O8

Dimethyl 2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl](hydroxy)amino}-2-butenedioate

  • Molecular FormulaC16H14N2O8
  • Average mass362.291 Da
  • Monoisotopic mass362.075012 Da
  • ChemSpider ID302991

More details:

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

2-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acétyl](hydroxy)amino}-2-butènedioate de diméthyle [French] [ACD/IUPAC Name]
2-Butenedioic acid, 2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)acetyl]hydroxyamino]-, dimethyl ester [ACD/Index Name]
Dimethyl 2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl](hydroxy)amino}-2-butenedioate [ACD/IUPAC Name]
Dimethyl-2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl](hydroxy)amino}-2-butendioat [German] [ACD/IUPAC Name]

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

NSC375968 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 284.5±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.35
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.41
Polar Surface Area: 131 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 241.5±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-016  (Modified Grain method)
    Subcooled liquid VP: 1.86E-013 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):  236.9
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1738e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -18.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9234
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4111
   Biowin6 (MITI Non-Linear Model):   0.1127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5914
 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):  2.48E-011 Pa (1.86E-013 mm Hg)
  Log Koa (Koawin est  ): 18.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+005 
       Octanol/air (Koa) model:  2.8E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4436 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.36
      Log Koc:  1.092 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.673E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.532  years  
  Kb Half-Life at pH 7:      25.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.742E+016  hours   (1.976E+015 days)
    Half-Life from Model Lake : 5.173E+017  hours   (2.156E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.75e-006       6.1          1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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