ChemSpider 2D Image | Splitomicin | C13H10O2

Splitomicin

  • Molecular FormulaC13H10O2
  • Average mass198.217 Da
  • Monoisotopic mass198.068085 Da
  • ChemSpider ID89089

More details:

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

1H-Naphtho[2,1-b]pyran-1-one, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-benzo[f]chromen-1-on [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-benzo[f]chromen-1-one [ACD/IUPAC Name]
2,3-Dihydro-1H-benzo[f]chromén-1-one [French] [ACD/IUPAC Name]
2,3-Dihydro-1H-naphtho[2,1-b]pyran-1-one
4707-36-2 [RN]
Splitomicin
1H,2H,3H-naphtho[2,1-b]pyran-1-one
1H-Naphtha(2,1-b)pyran-4-one, 2,3-dihydro-
2,3-dihydro-1H-napthol[2,1-b]pyran-1-one
More...

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

AN-943/13652017 [DBID]
NSC 157021 [DBID]
NSC157021 [DBID]
ZINC00367422 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 382.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 189.7±15.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 123.19
    ACD/KOC (pH 5.5): 1091.52
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.19
    ACD/KOC (pH 7.4): 1091.52
    Polar Surface Area: 26 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 157.9±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  175.2
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.919 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-008  atm-m3/mole
   Group Method:   6.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.350E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -5.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7919
   Biowin2 (Non-Linear Model)     :   0.8797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5242
   Biowin6 (MITI Non-Linear Model):   0.5382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1904
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 8.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.000159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0262 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.8
      Log Koc:  2.646 

 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 = 0.630 (BCF = 4.265)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.223E+004  hours   (509.6 days)
    Half-Life from Model Lake : 1.336E+005  hours   (5565 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.133           3.89         1000       
   Water     18.8            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.29            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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