ChemSpider 2D Image | 2460 | C7H12O2

2460

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID4444603
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Méthyl-2-buténoate d'éthyle [French] [ACD/IUPAC Name]
(E)-Ethyl 2-methyl-2-butenoate
(E)-Ethyl 2-methylcrotonate
(E)-ethyl tiglate
227-425-6 [EINECS]
2460
2-Butenoic acid, 2-methyl-, ethyl ester [ACD/Index Name]
2-Butenoic acid, 2-methyl-, ethyl ester, (2E)- [ACD/Index Name]
5837-78-5 [RN]
EM9252700
More...

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

0MQ7E9082G [DBID]
UNII:0MQ7E9082G [DBID]
C08487 [DBID]
NSC55278 [DBID]
UNII-0MQ7E9082G [DBID]
W246018_ALDRICH [DBID]
ZINC00897516 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 148.2±9.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 44.4±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.81
ACD/KOC (pH 5.5): 459.72
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.81
ACD/KOC (pH 7.4): 459.72
Polar Surface Area: 26 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 141.0±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  156 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1289
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5043.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-004  atm-m3/mole
   Group Method:   3.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.964E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -1.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7314
   Biowin6 (MITI Non-Linear Model):   0.8567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7217
 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):  368 Pa (2.76 mm Hg)
  Log Koa (Koawin est  ): 4.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-009 
       Octanol/air (Koa) model:  3.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-007 
       Mackay model           :  6.52E-007 
       Octanol/air (Koa) model:  2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3487 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.968 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): 4.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.12
      Log Koc:  1.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.978 (BCF = 9.497)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.864  hours
    Half-Life from Model Lake :      126.2  hours   (5.257 days)

 Removal In Wastewater Treatment:
    Total removal:              17.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:               14.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.861           2.53         1000       
   Water     32.2            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 248 hr




                    

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