ChemSpider 2D Image | spiroxin A | C20H9ClO8

spiroxin A

  • Molecular FormulaC20H9ClO8
  • Average mass412.734 Da
  • Monoisotopic mass411.998596 Da
  • ChemSpider ID8245839

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,4S,12S,13R,15S)-19-Chlor-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.010,24.013,15.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaen-5,16-dion [German] [ACD/IUPAC Name]
(1S,2R,4S,12S,13R,15S)-19-Chloro-7,18-dihydroxy-3,11,14,22-tetraoxaoctacyclo[10.9.1.11,6.112,17.02,4.010,24.013,15.021,23]tetracosa-6(24),7,9,17(23),18,20-hexaene-5,16-dione [ACD/IUPAC Name]
(1S,2R,4S,12S,13R,15S)-19-Chloro-7,18-dihydroxy-3,11,14,22-tétraoxaoctacyclo[10.9.1.11,6.112,17.02,4.010,24.013,15.021,23]tétracosa-6(24),7,9,17(23),18,20-hexaène-5,16-dione [French] [ACD/IUPAC Name]
4H,9H-5b,10b-Epoxybisoxireno[2,3]naphth[1,8-bc:1',8'-ef]oxepin-4,9-dione, 7-chloro-4a,5a,9a,10a-tetrahydro-3,8-dihydroxy-, (4aS,5aR,5bS,9aS,10aR,10bS)- [ACD/Index Name]
spiroxin A

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.924
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.15
ACD/KOC (pH 5.5): 1563.75
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 126.24
ACD/KOC (pH 7.4): 966.94
Polar Surface Area: 118 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 135.9±5.0 dyne/cm
Molar Volume: 192.6±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-015  (Modified Grain method)
    Subcooled liquid VP: 6.76E-013 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):  66.43
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  363.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.003E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -19.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5502
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7769  (months      )
   Biowin4 (Primary Survey Model) :   3.0174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3534
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1176
 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):  9.01E-011 Pa (6.76E-013 mm Hg)
  Log Koa (Koawin est  ): 21.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+004 
       Octanol/air (Koa) model:  1.58E+009 
   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 = 121.9472 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.564960 E-17 cm3/molecule-sec
      Half-Life =     0.732 Days (at 7E11 mol/cm3)
      Half-Life =     17.575 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.181E-005  L/mol-sec
  Ka Half-Life at pH 7:    2392.332  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.412 (BCF = 2.58)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.221E+017  hours   (3.842E+016 days)
    Half-Life from Model Lake : 1.006E+019  hours   (4.191E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.63e-008       1.88         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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