ChemSpider 2D Image | (S)-(-)-curvularin | C16H20O5

(S)-(-)-curvularin

  • Molecular FormulaC16H20O5
  • Average mass292.327 Da
  • Monoisotopic mass292.131073 Da
  • ChemSpider ID106658
  • defined stereocentres - 1 of 1 defined stereocentres


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(S)-(-)-curvularin
(-)-Curvularin
(4S)-11,13-Dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecin-2,10(1H)-dion [German] [ACD/IUPAC Name]
(4S)-11,13-Dihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione [ACD/IUPAC Name]
(4S)-11,13-Dihydroxy-4-méthyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododécine-2,10(1H)-dione [French] [ACD/IUPAC Name]
(4S)-4,5,6,7,8,9-Hexahydro-11,13-dihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10(1H)-dione
(5S)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-12,14,16-triene-3,12-dione
10140-70-2 [RN]
2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-, (4S)- [ACD/Index Name]
2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-11,13-dihydroxy-4-methyl-, (S)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 166071 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 207.9±17.8 °C
    Index of Refraction: 1.540
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.04
    ACD/KOC (pH 5.5): 1538.22
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 94.13
    ACD/KOC (pH 7.4): 723.79
    Polar Surface Area: 84 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 243.6±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) =  3.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
        Subcooled liquid VP: 1.79E-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):  26.78
           log Kow used: 3.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17725 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.39E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.232E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.85  (KowWin est)
      Log Kaw used:  -10.583  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.433
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0757
       Biowin2 (Non-Linear Model)     :   0.9924
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7088  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6436  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5046
       Biowin6 (MITI Non-Linear Model):   0.3849
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1753
     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):  2.39E-007 Pa (1.79E-009 mm Hg)
      Log Koa (Koawin est  ): 14.433
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  12.6 
           Octanol/air (Koa) model:  66.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 214.1359 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.599 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2332
          Log Koc:  3.368 
    
     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 = 1.423 (BCF = 26.47)
           log Kow used: 3.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.567E+009  hours   (6.527E+007 days)
        Half-Life from Model Lake : 1.709E+010  hours   (7.121E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              23.72  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.45  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       0.00292         1.2          1000       
       Water     11.5            900          1000       
       Soil      86.6            1.8e+003     1000       
       Sediment  1.9             8.1e+003     0          
         Persistence Time: 1.8e+003 hr
    
    
    
    
                        

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