ChemSpider 2D Image | 2-(2,2'-Bioxir-2-yl)-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione | C22H14O7

2-(2,2'-Bioxir-2-yl)-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione

  • Molecular FormulaC22H14O7
  • Average mass390.342 Da
  • Monoisotopic mass390.073944 Da
  • ChemSpider ID113858

More details:

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

2-(2,2'-Bioxir-2-yl)-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione [ACD/IUPAC Name]
2-(2,2'-Bioxir-2-yl)-11-hydroxy-5-méthyl-4H-naphto[2,3-h]chromène-4,7,12-trione [French] [ACD/IUPAC Name]
4H-Anthra[1,2-b]pyran-4,7,12-trione, 2-[2,2'-bioxiran]-2-yl-11-hydroxy-5-methyl- [ACD/Index Name]
103947-06-4 [RN]
11-HYDROXY-5-METHYL-2-[2-(OXIRAN-2-YL)OXIRAN-2-YL]-1-OXATETRAPHENE-4,7,12-TRIONE
11-HYDROXY-5-METHYL-2-[2-(OXIRAN-2-YL)OXIRAN-2-YL]-7,12-DIHYDRO-4H-1-OXATETRAPHENE-4,7,12-TRIONE
4H-Anthra(1,2-b)pyran-4,7,12-trione, 2-(2,2'-bioxiran)-2-yl-11-hydroxy-5-methyl-
4H-ANTHRA[1,2-B]PYRAN-4,7,12-TRIONE,2-[2,2'-BIOXIRAN]-2-YL-11-HYDROXY-5-METHYL- (9CI)
Antibiotic SF-2330

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

SF 2330 [DBID]
SF-2330 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 688.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 251.4±25.0 °C
Index of Refraction: 1.764
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 101.19
ACD/KOC (pH 5.5): 923.24
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 12.67
ACD/KOC (pH 7.4): 115.57
Polar Surface Area: 106 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 90.6±3.0 dyne/cm
Molar Volume: 233.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 3.36E-011 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):  2.64
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.568E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -16.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0059
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9631  (months      )
   Biowin4 (Primary Survey Model) :   3.0933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3665
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9572
 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):  4.48E-009 Pa (3.36E-011 mm Hg)
  Log Koa (Koawin est  ): 19.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  670 
       Octanol/air (Koa) model:  5.45E+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 =  64.7180 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  228
      Log Koc:  2.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.623E+004  L/mol-sec
  Ka Half-Life at pH 7:       4.404  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.799 (BCF = 6.294)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.56E+014  hours   (3.983E+013 days)
    Half-Life from Model Lake : 1.043E+016  hours   (4.345E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       2.68e-007       3.52         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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