ChemSpider 2D Image | 21-(2-Furyl)-5,7-henicosadiynoic acid | C25H36O3

21-(2-Furyl)-5,7-henicosadiynoic acid

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID429153

More details:

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

21-(2-Furyl)-5,7-henicosadiinsäure [German] [ACD/IUPAC Name]
21-(2-Furyl)-5,7-henicosadiynoic acid [ACD/IUPAC Name]
5,7-Heneicosadiynoic acid, 21-(2-furanyl)- [ACD/Index Name]
Acide 21-(2-furyl)-5,7-hénicosadiynoïque [French] [ACD/IUPAC Name]
21-(FURAN-2-YL)HENICOSA-5,7-DIYNOIC ACID
21-Furan-2-yl-heneicosa-5,7-diynoic acid

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

AIDS113437 [DBID]
AIDS-113437 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 545.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 283.9±24.6 °C
Index of Refraction: 1.510
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.19
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 60349.28
ACD/KOC (pH 5.5): 47887.91
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 948.57
ACD/KOC (pH 7.4): 752.70
Polar Surface Area: 50 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 379.9±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) =  9.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.14E-008 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):  6.026e-005
       log Kow used: 9.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3009e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.754E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.60  (KowWin est)
  Log Kaw used:  -4.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.2258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4594
   Biowin6 (MITI Non-Linear Model):   0.3179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0046
 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):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 14.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  88.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6210 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.597E+006
      Log Koc:  6.203 

 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: 9.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4254  hours   (177.3 days)
    Half-Life from Model Lake : 4.658E+004  hours   (1941 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0189          1.33         1000       
   Water     1.88            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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