ChemSpider 2D Image | 3-[(3E,7E,11Z)-4,8,12,16-Tetramethyl-3,7,11,15-heptadecatetraen-1-yl]furan | C25H38O

3-[(3E,7E,11Z)-4,8,12,16-Tetramethyl-3,7,11,15-heptadecatetraen-1-yl]furan

  • Molecular FormulaC25H38O
  • Average mass354.569 Da
  • Monoisotopic mass354.292267 Da
  • ChemSpider ID8536257

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(3E,7E,11Z)-4,8,12,16-Tetramethyl-3,7,11,15-heptadecatetraen-1-yl]furan [ACD/IUPAC Name]
3-[(3E,7E,11Z)-4,8,12,16-Tetramethyl-3,7,11,15-heptadecatetraen-1-yl]furan [German] [ACD/IUPAC Name]
3-[(3E,7E,11Z)-4,8,12,16-Tétraméthyl-3,7,11,15-heptadécatétraén-1-yl]furane [French] [ACD/IUPAC Name]
Furan, 3-[(3E,7E,11Z)-4,8,12,16-tetramethyl-3,7,11,15-heptadecatetraen-1-yl]- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 452.7±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 222.4±9.7 °C
Index of Refraction: 1.502
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 10.16
ACD/LogD (pH 5.5): 8.87
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1600694.75
ACD/LogD (pH 7.4): 8.87
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1600694.75
Polar Surface Area: 13 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 392.3±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) =  11.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  1.94e-006
       log Kow used: 11.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2926e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.453E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.10  (KowWin est)
  Log Kaw used:  1.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6334
   Biowin2 (Non-Linear Model)     :   0.1901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0011
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0820
 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):  0.000576 Pa (4.32E-006 mm Hg)
  Log Koa (Koawin est  ): 9.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00521 
       Octanol/air (Koa) model:  0.00038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 458.1069 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.811 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.793E+007
      Log Koc:  7.253 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.99 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.922  hours
    Half-Life from Model Lake :      178.9  hours   (7.453 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00193         0.124        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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