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Search term: 4445784 (Found by CSID)
ChemSpider 2D Image | (2E)-2,5-Dimethyl-2-tridecenoic acid | C15H28O2

(2E)-2,5-Dimethyl-2-tridecenoic acid

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID4445784

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2,5-Dimethyl-2-tridecenoic acid [ACD/IUPAC Name]
(2E)-2,5-Dimethyl-2-tridecensäure [German] [ACD/IUPAC Name]
2-Tridecenoic acid, 2,5-dimethyl-, (2E)- [ACD/Index Name]
Acide (2E)-2,5-diméthyl-2-tridécénoïque [French] [ACD/IUPAC Name]
2,5-dimethyl-2E-tridecenoic acid

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

LMFA01020109 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 352.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.7±6.0 kJ/mol
Flash Point: 254.7±10.2 °C
Index of Refraction: 1.464
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 2678.79
ACD/KOC (pH 5.5): 6584.61
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 46.08
ACD/KOC (pH 7.4): 113.27
Polar Surface Area: 37 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 264.6±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000221 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):  0.3119
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37764 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 :   1.21E-005  atm-m3/mole
   Group Method:   3.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.310E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -3.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8142
   Biowin2 (Non-Linear Model)     :   0.8891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3309  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5302
   Biowin6 (MITI Non-Linear Model):   0.5358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4350
 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):  0.0295 Pa (0.000221 mm Hg)
  Log Koa (Koawin est  ): 9.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.000863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00366 
       Mackay model           :  0.00808 
       Octanol/air (Koa) model:  0.0646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1165 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1464
      Log Koc:  3.166 

 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: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.09  hours   (1.212 days)
    Half-Life from Model Lake :      447.4  hours   (18.64 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           2.25         1000       
   Water     8.95            208          1000       
   Soil      36.7            416          1000       
   Sediment  54.2            1.87e+003    0          
     Persistence Time: 546 hr

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