ChemSpider 2D Image | BI12FRY055 | C19H32O4

BI12FRY055

  • Molecular FormulaC19H32O4
  • Average mass324.455 Da
  • Monoisotopic mass324.230072 Da
  • ChemSpider ID103055

More details:






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

2-Furancarboxylic acid, 5-(tetradecyloxy)- [ACD/Index Name]
5-(Tetradecyloxy)-2-furoesäure [German] [ACD/IUPAC Name]
5-(Tetradecyloxy)-2-furoic acid [ACD/IUPAC Name]
54857-86-2 [RN]
Acide 5-(tétradécyloxy)-2-furoïque [French] [ACD/IUPAC Name]
BI12FRY055
[54857-86-2]
5-(tetradecyloxy)-2-furancarboxylic acid
5-(tetradecyloxy)furan-2-carboxylic acid
539681
More...

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

BRN 0539681 [DBID]
MDL 14514 [DBID]
RMI 14514 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of furans that is 2-furoic acid in which the hydrogen at position 5 is replaced by a tetradecyloxy group. ChEBI CHEBI:77936

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

Density: 1.0±0.1 g/cm3
Boiling Point: 441.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 220.9±23.2 °C
Index of Refraction: 1.483
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 4079.28
ACD/KOC (pH 5.5): 3781.18
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 294.39
ACD/KOC (pH 7.4): 272.88
Polar Surface Area: 60 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 323.3±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.00374
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002127 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 :   2.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.737E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0103
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8102  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9783
   Biowin6 (MITI Non-Linear Model):   0.9410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0294
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3798 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.598E+004
      Log Koc:  4.204 

 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: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4138  hours   (172.4 days)
    Half-Life from Model Lake : 4.529E+004  hours   (1887 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  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       0.0494          1.33         1000       
   Water     3.89            360          1000       
   Soil      28.8            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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