ChemSpider 2D Image | 7-Hydroxy-5-methoxy-1a,2a,11c,11d-tetrahydro-6H-oxireno[4',5']furo[3',2':4,5]furo[2,3-c]xanthen-6-one | C18H12O7

7-Hydroxy-5-methoxy-1a,2a,11c,11d-tetrahydro-6H-oxireno[4',5']furo[3',2':4,5]furo[2,3-c]xanthen-6-one

  • Molecular FormulaC18H12O7
  • Average mass340.284 Da
  • Monoisotopic mass340.058289 Da
  • ChemSpider ID4589781

More details:

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

6H-Oxireno[4',5']furo[3',2':4,5]furo[2,3-c]xanthen-6-one, 1a,2a,11c,11d-tetrahydro-7-hydroxy-5-methoxy- [ACD/Index Name]
7-Hydroxy-5-methoxy-1a,2a,11c,11d-tetrahydro-6H-oxireno[4',5']furo[3',2':4,5]furo[2,3-c]xanthen-6-on [German] [ACD/IUPAC Name]
7-Hydroxy-5-methoxy-1a,2a,11c,11d-tetrahydro-6H-oxireno[4',5']furo[3',2':4,5]furo[2,3-c]xanthen-6-one [ACD/IUPAC Name]
7-Hydroxy-5-méthoxy-1a,2a,11c,11d-tétrahydro-6H-oxiréno[4',5']furo[3',2':4,5]furo[2,3-c]xanthén-6-one [French] [ACD/IUPAC Name]
16-hydroxy-12-methoxy-5,7,9,21-tetraoxahexacyclo[11.8.0.02,10.03,8.04,6.015,20]henicosa-1(13),2(10),11,15,17,19-hexaen-14-one
5H-Oxireno(4',5')furo(3',2':4,5)furo(2,3-c)xanthen-5-one,8a,9a,10a,10b-tetrahydro-4-hydroxy-6-methoxy-, (8aS-(8aα,9aβ,10aβ,10bα))-
5H-OXIRENO(4',5')FURO(3',2':4,5)FURO[2,3-C]XANTHEN-5-ONE,8A,9A,10A,10B-TETRAHYDRO-4-HYDROXY-6-METHOXY-,(8AS- (8AA,9ASS,10ASS,10BA))-
76014-27-2 [RN]
Sterigmatocystin 1,2-oxide
Sterigmatocystin-1,2-epoxide

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 591.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 224.8±23.6 °C
Index of Refraction: 1.702
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.70
ACD/KOC (pH 5.5): 200.23
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 2.99
ACD/KOC (pH 7.4): 51.11
Polar Surface Area: 87 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 211.3±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.01E-008 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):  2.871
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6498 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -14.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4639
   Biowin2 (Non-Linear Model)     :   0.2881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2145  (months      )
   Biowin4 (Primary Survey Model) :   3.5176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5312
   Biowin6 (MITI Non-Linear Model):   0.1361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1202
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 17.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  5.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.0900 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.5
      Log Koc:  2.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.023E-004  L/mol-sec
  Ka Half-Life at pH 7:    1085.431  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.041 (BCF = 10.99)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.716E+012  hours   (1.965E+011 days)
    Half-Life from Model Lake : 5.145E+013  hours   (2.144E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       1.34e-007       1.25         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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