ChemSpider 2D Image | 2-[1,2-Dihydroxy-1-(2-oxiranyl)ethyl]-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione | C22H16O8

2-[1,2-Dihydroxy-1-(2-oxiranyl)ethyl]-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione

  • Molecular FormulaC22H16O8
  • Average mass408.358 Da
  • Monoisotopic mass408.084503 Da
  • ChemSpider ID331007

More details:

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

2-[1,2-Dihydroxy-1-(2-oxiranyl)ethyl]-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromen-4,7,12-trion [German] [ACD/IUPAC Name]
2-[1,2-Dihydroxy-1-(2-oxiranyl)ethyl]-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione [ACD/IUPAC Name]
2-[1,2-Dihydroxy-1-(2-oxiranyl)éthyl]-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-(1,2-dihydroxy-1-oxiranylethyl)-11-hydroxy-5-methyl- [ACD/Index Name]
HYDRAMYCIN

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

NCI60_017037 [DBID]
NSC648910 [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: 752.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 271.5±26.4 °C
Index of Refraction: 1.751
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 82.42
ACD/KOC (pH 5.5): 797.34
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 10.42
ACD/KOC (pH 7.4): 100.83
Polar Surface Area: 134 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 95.5±3.0 dyne/cm
Molar Volume: 244.5±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-018  (Modified Grain method)
    Subcooled liquid VP: 4.13E-015 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):  3.714
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1026.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -19.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5035
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0919  (months      )
   Biowin4 (Primary Survey Model) :   3.2065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5023
   Biowin6 (MITI Non-Linear Model):   0.0909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4212
 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):  5.51E-013 Pa (4.13E-015 mm Hg)
  Log Koa (Koawin est  ): 22.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+006 
       Octanol/air (Koa) model:  7.76E+009 
   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 =  77.1087 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.665 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.361E-002  L/mol-sec
  Ka Half-Life at pH 7:       9.303  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.085 (BCF = 0.8217)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.851E+018  hours   (1.188E+017 days)
    Half-Life from Model Lake :  3.11E+019  hours   (1.296E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       9.18e-007       3.01         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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