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Search term: 4445782 (Found by CSID)
ChemSpider 2D Image | (2E)-2-Methyl-2-dodecenoic acid | C13H24O2

(2E)-2-Methyl-2-dodecenoic acid

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID4445782

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Methyl-2-dodecenoic acid [ACD/IUPAC Name]
(2E)-2-Methyl-2-dodecensäure [German] [ACD/IUPAC Name]
2-Dodecenoic acid, 2-methyl-, (2E)- [ACD/Index Name]
53663-29-9 [RN]
Acide (2E)-2-méthyl-2-dodécénoïque [French] [ACD/IUPAC Name]
2-Methyl-2-dodecenoic acid [ACD/IUPAC Name]
2-METHYLDODEC-2-ENOIC ACID
trans-2-Methyl-2-dodecenoic acid

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

LMFA01020107 [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: 326.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.6±6.0 kJ/mol
Flash Point: 230.8±10.2 °C
Index of Refraction: 1.464
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 981.82
ACD/KOC (pH 5.5): 3267.32
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 17.17
ACD/KOC (pH 7.4): 57.15
Polar Surface Area: 37 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 231.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    Subcooled liquid VP: 0.000572 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):  2.632
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3604 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 :   6.84E-006  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -3.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.9228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3929  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6639
   Biowin6 (MITI Non-Linear Model):   0.7376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6804
 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):  0.0763 Pa (0.000572 mm Hg)
  Log Koa (Koawin est  ): 8.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-005 
       Octanol/air (Koa) model:  0.000187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00314 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0142 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.055 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): 0.00228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490.2
      Log Koc:  2.690 

 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: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      63.31  hours   (2.638 days)
    Half-Life from Model Lake :      812.8  hours   (33.87 days)

 Removal In Wastewater Treatment:
    Total removal:              85.74  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.95  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.303           2.31         1000       
   Water     18.4            208          1000       
   Soil      55.3            416          1000       
   Sediment  26              1.87e+003    0          
     Persistence Time: 362 hr

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