ChemSpider 2D Image | tetradecylsuccinic acid | C18H34O4

tetradecylsuccinic acid

  • Molecular FormulaC18H34O4
  • Average mass314.460 Da
  • Monoisotopic mass314.245697 Da
  • ChemSpider ID92894

More details:

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

2530-30-5 [RN]
2-Tetradecylbernsteinsäure [German] [ACD/IUPAC Name]
2-tetradecylbutanedioic acid
2-Tetradecylsuccinic acid [ACD/IUPAC Name]
Acide 2-tétradécylsuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-tetradecyl- [ACD/Index Name]
tetradecylsuccinic acid
25785-09-5 [RN]
Tetradecylbernsteins??ure

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±6.0 kJ/mol
Flash Point: 227.0±17.7 °C
Index of Refraction: 1.474
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 1428.50
ACD/KOC (pH 5.5): 2302.75
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 2.36
Polar Surface Area: 75 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 315.3±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.22E-007 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):  0.1716
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054828 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 :   2.86E-010  atm-m3/mole
   Group Method:   7.92E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.424E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -7.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8516
   Biowin2 (Non-Linear Model)     :   0.8420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5318  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4342  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7805
   Biowin6 (MITI Non-Linear Model):   0.8388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0103
 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):  8.29E-005 Pa (6.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3756 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.125E+004
      Log Koc:  4.495 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.311E+007  hours   (5.462E+005 days)
    Half-Life from Model Lake :  1.43E+008  hours   (5.959E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00409         11.5         1000       
   Water     8.16            208          1000       
   Soil      52.5            416          1000       
   Sediment  39.4            1.87e+003    0          
     Persistence Time: 723 hr

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