ChemSpider 2D Image | Cyanobacterin | C23H23ClO6

Cyanobacterin

  • Molecular FormulaC23H23ClO6
  • Average mass430.878 Da
  • Monoisotopic mass430.118317 Da
  • ChemSpider ID4942365

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R,5Z)-3-[(7-Chlor-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-(4-methoxybenzyliden)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,4R,5Z)-3-[(7-Chloro-1,3-benzodioxol-5-yl)methyl]-4-hydroxy-4-isopropyl-5-(4-methoxybenzylidene)dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,4R,5Z)-3-[(7-Chloro-1,3-benzodioxol-5-yl)méthyl]-4-hydroxy-4-isopropyl-5-(4-méthoxybenzylidène)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
80902-00-7 [RN]
Cyanobacterin
2(3H)-Furanone, 3-((7-chloro-1,3-benzodioxo)-5-yl)methyl)dihydro-4-hydroxy-5-((4-methoxyphenyl)methylene)-4-(1-methylethyl)-, (3R,4R,5Z)-rel-(+)-
2(3H)-Furanone, 3-((7-chloro-1,3-benzodioxol-5-yl)methyl)dihydro-4-hydroxy-5-((4-methoxyphenyl)methylene)-4-(1-methylethyl)-, (3α,4β,5Z)-(+)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.4±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 765.17
ACD/KOC (pH 5.5): 4034.56
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 765.17
ACD/KOC (pH 7.4): 4034.55
Polar Surface Area: 74 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 317.0±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-014  (Modified Grain method)
    Subcooled liquid VP: 3.46E-012 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):  0.967
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022505 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.909E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -12.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8006
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7192  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4160
   Biowin6 (MITI Non-Linear Model):   0.0673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4475
 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):  4.61E-010 Pa (3.46E-012 mm Hg)
  Log Koa (Koawin est  ): 16.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E+003 
       Octanol/air (Koa) model:  1.05E+004 
   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 = 153.4437 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.332E+004
      Log Koc:  4.125 

 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 = 2.743 (BCF = 552.7)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.234E+010  hours   (3.014E+009 days)
    Half-Life from Model Lake : 7.892E+011  hours   (3.288E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00598         1.48         1000       
   Water     4.51            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  6.38            3.89e+004    0          
     Persistence Time: 6.46e+003 hr

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