ChemSpider 2D Image | LSM-2963 | C18H20O6

LSM-2963

  • Molecular FormulaC18H20O6
  • Average mass332.348 Da
  • Monoisotopic mass332.125977 Da
  • ChemSpider ID144404
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4S,10R)-10-Ethyl-4-propyl-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]
(4S,10R)-10-Ethyl-4-propyl-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]
(4S,10R)-10-Éthyl-4-propyl-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]
(4S,10R)-10-ethyl-5,9,10,11-tetrahydro-4-propyl-1H-Cyclonona[1,2-c:5,6-c′]difuran-1,3,6,8(4H)-tetrone
1H-Cyclonona[1,2-c:5,6-c']difuran-1,3,6,8(4H)-tetrone, 10-ethyl-5,9,10,11-tetrahydro-4-propyl-, (4S,10R)- [ACD/Index Name]
743-51-1 [RN]
byssochlamic acid
LSM-2963
(4S,10R)-10-ethyl-5,9,10,11-tetrahydro-4-propyl-1H-Cyclonona[1,2-c:5,6-c′]difuran-1,3,6,8(4H)-tetrone
1H-Cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone, 10-ethyl-5,9,10,11-tetrahydro-4-propyl-, (4S-(4R*,10S*))-

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

DivK1c_006685 [DBID]
KBio1_001629 [DBID]
KBio2_000768 [DBID]
KBio2_003336 [DBID]
KBio2_005904 [DBID]
KBio3_002510 [DBID]
KBioGR_002285 [DBID]
KBioSS_000768 [DBID]
SDCCGMLS-0066921.P001 [DBID]
SPBio_001877 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 536.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 237.7±30.2 °C
Index of Refraction: 1.554
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.03
ACD/KOC (pH 5.5): 580.83
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.03
ACD/KOC (pH 7.4): 580.83
Polar Surface Area: 87 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 255.9±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-008  (Modified Grain method)
    Subcooled liquid VP: 9.51E-007 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):  0.003569
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.987E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -6.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.1531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0435
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4738
 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):  0.000127 Pa (9.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.461 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0118 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.372E+004
      Log Koc:  4.137 

 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 = 4.220 (BCF = 1.661e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+005  hours   (1.098E+004 days)
    Half-Life from Model Lake : 2.875E+006  hours   (1.198E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0036          0.266        1000       
   Water     1.95            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.17e+003 hr




                    

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