ChemSpider 2D Image | Propyl tiglate | C8H14O2

Propyl tiglate

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID4519245

  • 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 propyle [French] [ACD/IUPAC Name]
262-906-4 [EINECS]
2-Butenoic acid, 2-methyl-, propyl ester, (2E)- [ACD/Index Name]
2-BUTENOIC ACID, 2-METHYL-, PROPYL ESTER, (E)-
61692-83-9 [RN]
Propyl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
Propyl (2E)-2-methylbut-2-enoate
Propyl tiglate
Propyl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
n-Propyl tiglate
More...

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

AI3-33795 [DBID]
W501204_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: 171.6±9.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 58.3±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.20
ACD/KOC (pH 5.5): 606.50
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.20
ACD/KOC (pH 7.4): 606.50
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 157.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  430.2
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1624.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-004  atm-m3/mole
   Group Method:   5.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.524E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -1.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7391
   Biowin6 (MITI Non-Linear Model):   0.8597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7477
 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):  183 Pa (1.37 mm Hg)
  Log Koa (Koawin est  ): 4.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  7.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-007 
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  5.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8412 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.793 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): 9.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.63
      Log Koc:  1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.243  years  
  Kb Half-Life at pH 7:     132.432  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.356 (BCF = 22.69)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.491  hours
    Half-Life from Model Lake :      127.2  hours   (5.298 days)

 Removal In Wastewater Treatment:
    Total removal:              22.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:               18.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.651           2.5          1000       
   Water     24.5            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.227           3.24e+003    0          
     Persistence Time: 302 hr

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