ChemSpider 2D Image | N-{[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}-L-aspartic acid | C18H17NO8

N-{[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}-L-aspartic acid

  • Molecular FormulaC18H17NO8
  • Average mass375.329 Da
  • Monoisotopic mass375.095428 Da
  • ChemSpider ID1399722

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-{2-[(4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétyl}-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, N-[2-[(1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]acetyl]- [ACD/Index Name]
N-{[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}-L-asparaginsäure [German] [ACD/IUPAC Name]
N-{[(4-Oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanedioic acid
(2S)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanedioic acid
(2S)-2-[2-(4-oxo(1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yloxy))acetylamino]butanedioic acid
(S)-2-(2-((4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetamido)succinic acid
956041-23-9 [RN]
AC1LWMNN
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 721.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.7±3.0 kJ/mol
    Flash Point: 390.2±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 88.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): -2.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 139 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 77.2±5.0 dyne/cm
    Molar Volume: 244.2±5.0 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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-015  (Modified Grain method)
    Subcooled liquid VP: 3.83E-012 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):  1820
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7924.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -19.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2305
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1268  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5889  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7554
   Biowin6 (MITI Non-Linear Model):   0.6090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2314
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.11E-010 Pa (3.83E-012 mm Hg)
  Log Koa (Koawin est  ): 19.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+003 
       Octanol/air (Koa) model:  8.11E+006 
   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 = 152.2377 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  434.6
      Log Koc:  2.638 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.56E+017  hours   (2.317E+016 days)
    Half-Life from Model Lake : 6.066E+018  hours   (2.527E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.22e-008       0.0254       1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr

    Click to predict properties on the Chemicalize site


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