ChemSpider 2D Image | Tetradecylmalonic acid | C17H32O4

Tetradecylmalonic acid

  • Molecular FormulaC17H32O4
  • Average mass300.434 Da
  • Monoisotopic mass300.230072 Da
  • ChemSpider ID121902

More details:

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

Acide tétradécylmalonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-tetradecyl- [ACD/Index Name]
Propanedioic acid, tetradecyl-
Tetradecylmalonic acid [ACD/IUPAC Name]
Tetradecylmalonsäure [German] [ACD/IUPAC Name]
Tetradecylpropanedioic acid
1,1-Pentadecanedicarboxylic acid
2-Tetradecylmalonic acid
2-TETRADECYLPROPANEDIOIC ACID
4475-23-4 [RN]
More...

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

AIDS125480 [DBID]
AIDS-125480 [DBID]
NCIOpen2_003937 [DBID]
NSC 74089 [DBID]
NSC74089 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 452.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±6.0 kJ/mol
Flash Point: 241.5±20.5 °C
Index of Refraction: 1.474
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 209.25
ACD/KOC (pH 5.5): 345.07
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 1.80
Polar Surface Area: 75 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 298.8±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.5449
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18039 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 :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8583
   Biowin2 (Non-Linear Model)     :   0.8667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5628  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4545  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7728
   Biowin6 (MITI Non-Linear Model):   0.8354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9843
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6549 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.73E+004
      Log Koc:  4.238 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.72E+006  hours   (1.967E+005 days)
    Half-Life from Model Lake : 5.149E+007  hours   (2.146E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00901         12.4         1000       
   Water     11.7            208          1000       
   Soil      62.6            416          1000       
   Sediment  25.7            1.87e+003    0          
     Persistence Time: 604 hr

Click to predict properties on the Chemicalize site


Advertisement