ChemSpider 2D Image | 1-Ethylhexyl tiglate | C13H24O2

1-Ethylhexyl tiglate

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID4778402

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Méthyl-2-buténoate de 3-octanyle [French] [ACD/IUPAC Name]
11001317 [Beilstein]
1-Ethylhexyl (2E)-2-methyl-2-butenoate
1-Ethylhexyl tiglate [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, 1-ethylhexyl ester, (2E)- [ACD/Index Name]
302-757-5 [EINECS]
3-Octanyl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
5Y2&OVY1&U2 &&E Form [WLN]
94133-92-3 [RN]
Oct-3-yl 2-methylcrotonate
More...

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

8V8567YK6H [DBID]
UNII:8V8567YK6H [DBID]
3676 [DBID]
W367605_ALDRICH [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: 267.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4476.44
ACD/KOC (pH 5.5): 14286.67
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4476.44
ACD/KOC (pH 7.4): 14286.67
Polar Surface Area: 26 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 240.4±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0205  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.832
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3962 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-003  atm-m3/mole
   Group Method:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.126E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -1.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9291
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1685  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6284
   Biowin6 (MITI Non-Linear Model):   0.7303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2625
 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):  2.71 Pa (0.0203 mm Hg)
  Log Koa (Koawin est  ): 6.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-006 
       Octanol/air (Koa) model:  4.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-005 
       Mackay model           :  8.87E-005 
       Octanol/air (Koa) model:  3.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2544 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.038 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): 6.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1308
      Log Koc:  3.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.964E-004  L/mol-sec
  Kb Half-Life at pH 8:      44.248  years  
  Kb Half-Life at pH 7:     442.478  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.190 (BCF = 1548)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.654  hours
    Half-Life from Model Lake :      140.2  hours   (5.843 days)

 Removal In Wastewater Treatment:
    Total removal:              87.00  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    67.39  percent
    Total to Air:               19.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           2.31         1000       
   Water     12.8            360          1000       
   Soil      70.7            720          1000       
   Sediment  16.2            3.24e+003    0          
     Persistence Time: 480 hr

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