ChemSpider 2D Image | ({(E)-[(6aR,9aS)-4-Methoxy-11-oxo-3,6a,9a,11-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-1(2H)-ylidene]amino}oxy)acetic acid | C19H15NO8

({(E)-[(6aR,9aS)-4-Methoxy-11-oxo-3,6a,9a,11-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-1(2H)-ylidene]amino}oxy)acetic acid

  • Molecular FormulaC19H15NO8
  • Average mass385.324 Da
  • Monoisotopic mass385.079773 Da
  • ChemSpider ID7851242
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

({(E)-[(6aR,9aS)-4-Methoxy-11-oxo-3,6a,9a,11-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-1(2H)-yliden]amino}oxy)essigsäure [German] [ACD/IUPAC Name]
({(E)-[(6aR,9aS)-4-Methoxy-11-oxo-3,6a,9a,11-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-1(2H)-ylidene]amino}oxy)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[[(1E,6aR,9aS)-3,6a,9a,11-tetrahydro-4-methoxy-11-oxocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1(2H)-ylidene]amino]oxy]- [ACD/Index Name]
Acide ({(E)-[(6aR,9aS)-4-méthoxy-11-oxo-3,6a,9a,11-tétrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromén-1(2H)-ylidène]amino}oxy)acétique [French] [ACD/IUPAC Name]
60484-26-6 [RN]
Acetic acid, (((3,6a,9a,11-tetrahydro-4-methoxy-11-oxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1(2H)-ylidene)amino)oxy)-, (6aR-cis)-
Afbocm
Aflatoxin B1-(O-carboxymethyl)oxime

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 640.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.0±34.3 °C
Index of Refraction: 1.734
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 223.9±7.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.08E-010 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):  478.6
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Aliphatic Amines-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.390E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -13.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7821
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9823  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5952
   Biowin6 (MITI Non-Linear Model):   0.2232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7155
 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):  9.44E-008 Pa (7.08E-010 mm Hg)
  Log Koa (Koawin est  ): 15.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.4899 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.104 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.337500 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.422 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.1
      Log Koc:  2.233 

 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: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+012  hours   (6.861E+010 days)
    Half-Life from Model Lake : 1.796E+013  hours   (7.484E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.62e-005       0.513        1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement