({(E)-[(6aR,9aR)-9a-Hydroxy-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 FormulaC₁₉H₁₅NO₉
Average mass401.324 Da
Monoisotopic mass401.074677 Da
ChemSpider ID7851240

- Double-bond stereo
- 2 of 2 defined stereocentres

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Names and Synonyms

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

({(E)-[(6aR,9aR)-9a-Hydroxy-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,9aR)-9a-Hydroxy-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,9aR)-3,6a,9a,11-tetrahydro-9a-hydroxy-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,9aR)-9a-hydroxy-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]

(6aR-cis)-(((3,6a,9a,11-Tetrahydro-9a-hydroxy-4-methoxy-11-oxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1(2H)-ylidene)amino)oxy)acetic acid

127862-46-8 [RN]

Acetic acid, (((3,6a,9a,11-tetrahydro-9a-hydroxy-4-methoxy-11-oxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-1(2H)-ylidene)amino)oxy)-, (6aR-cis)-

Aflatoxin M1-(O-carboxymethyl)oxime

Afmocm

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.8±0.1 g/cm³
Boiling Point:	747.2±70.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization:	114.3±3.0 kJ/mol
Flash Point:	405.7±35.7 °C
Index of Refraction:	1.738
Molar Refractivity:	91.1±0.5 cm³
#H bond acceptors:	10
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	0.31
ACD/LogD (pH 5.5):	-1.93
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-2.98
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	133 Å²
Polarizability:	36.1±0.5 10^-24cm³
Surface Tension:	71.9±7.0 dyne/cm
Molar Volume:	226.5±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-016  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  7314
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.678E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -17.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5359
   Biowin2 (Non-Linear Model)     :   0.7984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6249
   Biowin6 (MITI Non-Linear Model):   0.1718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4626
 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):  3.95E-011 Pa (2.96E-013 mm Hg)
  Log Koa (Koawin est  ): 17.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+004 
       Octanol/air (Koa) model:  2.41E+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 = 326.1269 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.614 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.525000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.894 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    :  10
      Log Koc:  1.000 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.6E+016  hours   (1.917E+015 days)
    Half-Life from Model Lake : 5.018E+017  hours   (2.091E+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       1.84e-006       0.556        1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

Click to predict properties on the Chemicalize site

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({(E)-[(6aR,9aR)-9a-Hydroxy-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

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