ChemSpider 2D Image | 10-Butyl-10-hydroxy-4-pentyl-5,9,10,11-tetrahydro-1H-furo[3',4':5,6]cyclonona[1,2-c]furan-1,3,6,8(4H)-tetrone | C22H28O7

10-Butyl-10-hydroxy-4-pentyl-5,9,10,11-tetrahydro-1H-furo[3',4':5,6]cyclonona[1,2-c]furan-1,3,6,8(4H)-tetrone

  • Molecular FormulaC22H28O7
  • Average mass404.453 Da
  • Monoisotopic mass404.183502 Da
  • ChemSpider ID278647

More details:

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

10-Butyl-10-hydroxy-4-pentyl-5,9,10,11-tetrahydro-1H-furo[3',4':5,6]cyclonona[1,2-c]furan-1,3,6,8(4H)-tetron [German] [ACD/IUPAC Name]
10-Butyl-10-hydroxy-4-pentyl-5,9,10,11-tetrahydro-1H-furo[3',4':5,6]cyclonona[1,2-c]furan-1,3,6,8(4H)-tetrone [ACD/IUPAC Name]
10-Butyl-10-hydroxy-4-pentyl-5,9,10,11-tétrahydro-1H-furo[3',4':5,6]cyclonona[1,2-c]furane-1,3,6,8(4H)-tétrone [French] [ACD/IUPAC Name]
1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone, 10-butyl-5,9,10,11-tetrahydro-10-hydroxy-4-pentyl- [ACD/Index Name]
39012-16-3 [RN]
SCYTALIDIC ACID
Scytalidin

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

NSC236264 [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: 608.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 210.1±25.0 °C
Index of Refraction: 1.556
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 636.38
ACD/KOC (pH 5.5): 3535.93
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 636.38
ACD/KOC (pH 7.4): 3535.92
Polar Surface Area: 107 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 317.7±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-013  (Modified Grain method)
    Subcooled liquid VP: 7.47E-011 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):  0.001692
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -10.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5879
   Biowin2 (Non-Linear Model)     :   0.3164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0052
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4314
 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):  9.96E-009 Pa (7.47E-011 mm Hg)
  Log Koa (Koawin est  ): 18.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  301 
       Octanol/air (Koa) model:  1.01E+006 
   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 =  50.9222 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  1.09E+004
      Log Koc:  4.037 

 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 = 2.088 (BCF = 122.3)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.56E+009  hours   (1.067E+008 days)
    Half-Life from Model Lake : 2.792E+010  hours   (1.164E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.011           1.36         1000       
   Water     1.78            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  64.4            8.1e+003     0          
     Persistence Time: 3.49e+003 hr

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