ChemSpider 2D Image | Tiglinate | C5H7O2

Tiglinate

  • Molecular FormulaC5H7O2
  • Average mass99.108 Da
  • Monoisotopic mass99.045151 Da
  • ChemSpider ID5342012

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Methyl-2-butenoate [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate [French] [ACD/IUPAC Name]
(2E)-2-Methylbut-2-enoate
(E)-2-methyl-2-Butenoate
(E)-2-methyl-Crotonate
(E)-2-Methylcrotonate
2-Butenoic acid, 2-methyl-, ion(1-), (2E)- [ACD/Index Name]
2-Methylbut-2-enoate
2-methylbutenoate
More...

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

ZINC00897443 [DBID]

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

Density:
Boiling Point: 198.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.9±6.0 kJ/mol
Flash Point: 95.9±9.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 31.92
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.448  (Modified Grain method)
    MP  (exp database):  45.5 deg C
    BP  (exp database):  185 deg C
    VP  (exp database):  1.33E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.212 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.845e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22010 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 :   7.09E-007  atm-m3/mole
   Group Method:   7.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.199E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -4.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7726
   Biowin2 (Non-Linear Model)     :   0.9029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3425  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6025
   Biowin6 (MITI Non-Linear Model):   0.6979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7902
 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):  28.3 Pa (0.212 mm Hg)
  Log Koa (Koawin est  ): 5.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  2.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-006 
       Mackay model           :  8.49E-006 
       Octanol/air (Koa) model:  1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2070 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.113 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): 6.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.661
      Log Koc:  0.564 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      812.4  hours   (33.85 days)
    Half-Life from Model Lake :       8947  hours   (372.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.494           2.56         1000       
   Water     37.7            208          1000       
   Soil      61.7            416          1000       
   Sediment  0.0798          1.87e+003    0          
     Persistence Time: 247 hr

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