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ChemSpider 2D Image | Palmarumycin CP1 | C20H12O4

Palmarumycin CP1

  • Molecular FormulaC20H12O4
  • Average mass316.307 Da
  • Monoisotopic mass316.073547 Da
  • ChemSpider ID170586

More details:

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

5-Hydroxy-4H-spiro[naphthalene-1,2'-naphtho[1,8-de][1,3]dioxin]-4-one [ACD/IUPAC Name]
Palmarumycin CP1
Spiro[naphthalene-1(4H),2'-naphtho[1,8-de][1,3]dioxin]-4-one, 5-hydroxy- [ACD/Index Name]
159933-90-1 [RN]
5-hydroxy-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0,5,13]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one
5-hydroxyspiro[1,4-dihydronaphthalene-1,2'-naphtho[1,8-de][1,3]dioxine]-4-one
MFCD32692338
Palmarumycin CP(1)
SPIRO[NAPHTHALENE-1(4H),2'-NAPHTHO[1,8-DE][1,3]- DIOXIN]-4-ONE,5-HYDROXY-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 602.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 226.8±25.0 °C
Index of Refraction: 1.781
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2621.35
ACD/KOC (pH 5.5): 9681.36
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 986.48
ACD/KOC (pH 7.4): 3643.33
Polar Surface Area: 56 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 210.8±5.0 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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-011  (Modified Grain method)
    Subcooled liquid VP: 7.74E-009 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):  0.02226
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -9.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7995
   Biowin2 (Non-Linear Model)     :   0.8514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2057  (months      )
   Biowin4 (Primary Survey Model) :   3.4096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4975
   Biowin6 (MITI Non-Linear Model):   0.2495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4592
 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):  1.03E-006 Pa (7.74E-009 mm Hg)
  Log Koa (Koawin est  ): 15.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  1.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.3530 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.667 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.991E+004
      Log Koc:  4.299 

 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 = 3.073 (BCF = 1182)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.224E+008  hours   (1.343E+007 days)
    Half-Life from Model Lake : 3.517E+009  hours   (1.465E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.00119         0.917        1000       
   Water     2.49            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  48.4            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

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