ChemSpider 2D Image | RCL L136050 | C18H18N2O8

RCL L136050

  • Molecular FormulaC18H18N2O8
  • Average mass390.344 Da
  • Monoisotopic mass390.106323 Da
  • ChemSpider ID2109042

More details:

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

3,3'-(3,5,9,11-Tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4,10-diyl)dipropansäure [German] [ACD/IUPAC Name]
3,3'-(3,5,9,11-Tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-4,10-diyl)dipropanoic acid [ACD/IUPAC Name]
4,8-Ethenopyrrolo[3,4-f]isoindole-2,6(1H,3H)-dipropanoic acid, 3a,4,4a,5,7,7a,8,8a-octahydro-1,3,5,7-tetraoxo- [ACD/Index Name]
Acide 3,3'-(3,5,9,11-tétraoxo-4,10-diazatétracyclo[5.5.2.02,6.08,12]tétradéc-13-ène-4,10-diyl)dipropanoïque [French] [ACD/IUPAC Name]
MFCD03414721
RCL L136050
3-[10-(2-carboxyethyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]propanoic acid

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

AG-690/36641064 [DBID]
CBDivE_003320 [DBID]
EU-0068277 [DBID]
UNM000000505601 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 775.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 122.8±6.0 kJ/mol
Flash Point: 423.0±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -3.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 250.2±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) =  -3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-018  (Modified Grain method)
    Subcooled liquid VP: 8.44E-015 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):  6.295e+004
       log Kow used: -3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.537E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.00  (KowWin est)
  Log Kaw used:  -25.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7071
   Biowin2 (Non-Linear Model)     :   0.2230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0658  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1979
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4032
 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):  1.13E-012 Pa (8.44E-015 mm Hg)
  Log Koa (Koawin est  ): 22.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+006 
       Octanol/air (Koa) model:  3.3E+009 
   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 = 175.4662 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  1.093E+004
      Log Koc:  4.039 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.356E+023  hours   (2.648E+022 days)
    Half-Life from Model Lake : 6.934E+024  hours   (2.889E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.24e-011       0.709        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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