ChemSpider 2D Image | saurufuran A | C20H28O3

saurufuran A

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID558843

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,6E,10E)-2,6,10-Trimethyl-12-(3-methyl-2-furyl)-2,6,10-dodecatrienoic acid [ACD/IUPAC Name]
(2Z,6E,10E)-2,6,10-Trimethyl-12-(3-methyl-2-furyl)-2,6,10-dodecatriensäure [German] [ACD/IUPAC Name]
(2Z,6E,10E)-2,6,10-Trimethyl-12-(3-methyl-2-furyl)dodeca-2,6,10-trienoic acid
2,6,10-Dodecatrienoic acid, 2,6,10-trimethyl-12-(3-methyl-2-furanyl)-, (2Z,6E,10E)- [ACD/Index Name]
Acide (2Z,6E,10E)-2,6,10-triméthyl-12-(3-méthyl-2-furyl)-2,6,10-dodécatriénoïque [French] [ACD/IUPAC Name]
saurufuran A
2,6,10-Trimethyl-12-(3-methyl-furan-2-yl)-dodeca-2,6,10-trienoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL494382/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 473.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.4±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 2672.58
ACD/KOC (pH 5.5): 6610.31
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 46.21
ACD/KOC (pH 7.4): 114.29
Polar Surface Area: 50 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 310.8±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-008  (Modified Grain method)
    Subcooled liquid VP: 2.15E-006 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):  0.007595
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.791E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7789
   Biowin2 (Non-Linear Model)     :   0.5775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1715
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0169
 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):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.6199 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.676 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.637E+004
      Log Koc:  4.666 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      899.7  hours   (37.49 days)
    Half-Life from Model Lake :       9964  hours   (415.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00329         0.212        1000       
   Water     1.96            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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