ChemSpider 2D Image | sinuflexibilin | C21H36O6

sinuflexibilin

  • Molecular FormulaC21H36O6
  • Average mass384.507 Da
  • Monoisotopic mass384.251190 Da
  • ChemSpider ID8747486

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-Tétrahydroxy-4,8,12-triméthyl-7-cyclotétradécén-1-yl]acrylate de méthyle [French] [ACD/IUPAC Name]
7-Cyclotetradecene-1-acetic acid, 3,4,11,12-tetrahydroxy-4,8,12-trimethyl-α-methylene-, methyl ester, (1S,3S,4R,7E,11R,12S)- [ACD/Index Name]
Methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethyl-7-cyclotetradecen-1-yl]acrylate [ACD/IUPAC Name]
Methyl-2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethyl-7-cyclotetradecen-1-yl]acrylat [German] [ACD/IUPAC Name]
sinuflexibilin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 165.7±23.6 °C
Index of Refraction: 1.508
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.06
ACD/KOC (pH 5.5): 787.43
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.06
ACD/KOC (pH 7.4): 787.43
Polar Surface Area: 107 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 350.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  11.19
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6883
   Biowin2 (Non-Linear Model)     :   0.6028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5651
   Biowin6 (MITI Non-Linear Model):   0.1310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6556
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 12.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  0.509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.5130 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  742.4
      Log Koc:  2.871 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.584 (BCF = 38.35)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+008  hours   (4.349E+006 days)
    Half-Life from Model Lake : 1.139E+009  hours   (4.744E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0195          0.427        1000       
   Water     19.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.416           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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